4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

C73H78ClF9N14O6 — CID 158196022

IUPAC4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESCN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIInChI=1S/C25H27F3N4O2.C24H25ClF3N5O2.C24H26F3N5O2/c1-32(15-21-13-22(31-30-21)25(26,27)28)24(34)18-7-4-16(5-8-18)11-17-6-9-19(12-17)23(33)20-3-2-10-29-14-20;1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16;1-32(14-19-12-21(31-30-19)24(25,26)27)23(34)16-6-4-15(5-7-16)11-18-8-9-20(29-18)22(33)17-3-2-10-28-13-17/h2-5,7-8,10,13-14,17,19,23,33H,6,9,11-12,15H2,1H3,(H,30,31);2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32);2-7,10,12-13,18,20,22,29,33H,8-9,11,14H2,1H3,(H,30,31)/t17-,19-,23-;17-,19+,22+;18-,20+,22+/m000/s1
InChIKeyGAIQVNQAYGJJBO-VIMRUWNQSA-N
MW1453.95 g/mol
LogP12.43
Rot. Bonds21

About 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 158196022) has the molecular formula C73H78ClF9N14O6 and a molecular weight of 1453.95 g/mol. Its IUPAC name is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
PubChem CID158196022
Molecular FormulaC73H78ClF9N14O6
Molecular Weight1453.95 g/mol
Exact Mass1452.58
IUPAC Name4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESCN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1
InChIInChI=1S/C25H27F3N4O2.C24H25ClF3N5O2.C24H26F3N5O2/c1-32(15-21-13-22(31-30-21)25(26,27)28)24(34)18-7-4-16(5-8-18)11-17-6-9-19(12-17)23(33)20-3-2-10-29-14-20;1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16;1-32(14-19-12-21(31-30-19)24(25,26)27)23(34)16-6-4-15(5-7-16)11-18-8-9-20(29-18)22(33)17-3-2-10-28-13-17/h2-5,7-8,10,13-14,17,19,23,33H,6,9,11-12,15H2,1H3,(H,30,31);2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32);2-7,10,12-13,18,20,22,29,33H,8-9,11,14H2,1H3,(H,30,31)/t17-,19-,23-;17-,19+,22+;18-,20+,22+/m000/s1
InChIKeyGAIQVNQAYGJJBO-VIMRUWNQSA-N
XLogP12.43
TPSA270.39 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds21
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001453.95
LogP ≤ 512.43
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The IUPAC name of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (CID 158196022) is 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3ccc(Cl)nc3)N2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)C2)cc1.CN(Cc1cc(C(F)(F)F)n[nH]1)C(=O)c1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)N2)cc1.
What is the InChIKey of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The InChIKey is GAIQVNQAYGJJBO-VIMRUWNQSA-N. The full InChI is InChI=1S/C25H27F3N4O2.C24H25ClF3N5O2.C24H26F3N5O2/c1-32(15-21-13-22(31-30-21)25(26,27)28)24(34)18-7-4-16(5-8-18)11-17-6-9-19(12-17)23(33)20-3-2-10-29-14-20;1-33(13-18-11-20(32-31-18)24(26,27)28)23(35)15-4-2-14(3-5-15)10-17-7-8-19(30-17)22(34)16-6-9-21(25)29-12-16;1-32(14-19-12-21(31-30-19)24(25,26)27)23(34)16-6-4-15(5-7-16)11-18-8-9-20(29-18)22(33)17-3-2-10-28-13-17/h2-5,7-8,10,13-14,17,19,23,33H,6,9,11-12,15H2,1H3,(H,30,31);2-6,9,11-12,17,19,22,30,34H,7-8,10,13H2,1H3,(H,31,32);2-7,10,12-13,18,20,22,29,33H,8-9,11,14H2,1H3,(H,30,31)/t17-,19-,23-;17-,19+,22+;18-,20+,22+/m000/s1.
What are the key properties of 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 1453.95 g/mol, XLogP of 12.43, 21 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,5R)-5-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(1R,3S)-3-[(S)-hydroxy(pyridin-3-yl)methyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide;4-[[(2S,5R)-5-[(R)-hydroxy(pyridin-3-yl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 158196022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).