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

C25H26ClF3N4O2 — CID 157258838

IUPAC4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]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)C2)cc1
InChIInChI=1S/C25H26ClF3N4O2/c1-33(14-20-12-21(32-31-20)25(27,28)29)24(35)17-5-2-15(3-6-17)10-16-4-7-18(11-16)23(34)19-8-9-22(26)30-13-19/h2-3,5-6,8-9,12-13,16,18,23,34H,4,7,10-11,14H2,1H3,(H,31,32)/t16-,18-,23-/m0/s1
InChIKeyAXFGINKTDYLLGZ-CEXJFXJFSA-N
MW506.96 g/mol
LogP5.44
Rot. Bonds7

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

4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 157258838) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
PubChem CID157258838
Molecular FormulaC25H26ClF3N4O2
Molecular Weight506.96 g/mol
Exact Mass506.17
IUPAC Name4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]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)C2)cc1
InChIInChI=1S/C25H26ClF3N4O2/c1-33(14-20-12-21(32-31-20)25(27,28)29)24(35)17-5-2-15(3-6-17)10-16-4-7-18(11-16)23(34)19-8-9-22(26)30-13-19/h2-3,5-6,8-9,12-13,16,18,23,34H,4,7,10-11,14H2,1H3,(H,31,32)/t16-,18-,23-/m0/s1
InChIKeyAXFGINKTDYLLGZ-CEXJFXJFSA-N
XLogP5.44
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.96
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The IUPAC name of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (CID 157258838) is 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]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)C2)cc1.
What is the InChIKey of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The InChIKey is AXFGINKTDYLLGZ-CEXJFXJFSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-33(14-20-12-21(32-31-20)25(27,28)29)24(35)17-5-2-15(3-6-17)10-16-4-7-18(11-16)23(34)19-8-9-22(26)30-13-19/h2-3,5-6,8-9,12-13,16,18,23,34H,4,7,10-11,14H2,1H3,(H,31,32)/t16-,18-,23-/m0/s1.
What are the key properties of 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 506.96 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R,3S)-3-[(S)-(6-chloro-3-pyridinyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 157258838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).