4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

C25H27ClF3N5O2 — CID 144821781

IUPAC4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESC=C(CCCc1ccc(C(=O)N(C)Cc2cc(C(F)(F)F)n[nH]2)cc1)[C@@H](N)[C@H](O)c1ccc(Cl)nc1
InChIInChI=1S/C25H27ClF3N5O2/c1-15(22(30)23(35)18-10-11-21(26)31-13-18)4-3-5-16-6-8-17(9-7-16)24(36)34(2)14-19-12-20(33-32-19)25(27,28)29/h6-13,22-23,35H,1,3-5,14,30H2,2H3,(H,32,33)/t22-,23-/m1/s1
InChIKeyQXMAZLAESHLTDK-DHIUTWEWSA-N
MW521.97 g/mol
LogP4.69
Rot. Bonds10

About 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide

4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (PubChem CID 144821781) has the molecular formula C25H27ClF3N5O2 and a molecular weight of 521.97 g/mol. Its IUPAC name is 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
PubChem CID144821781
Molecular FormulaC25H27ClF3N5O2
Molecular Weight521.97 g/mol
Exact Mass521.18
IUPAC Name4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide
SMILESC=C(CCCc1ccc(C(=O)N(C)Cc2cc(C(F)(F)F)n[nH]2)cc1)[C@@H](N)[C@H](O)c1ccc(Cl)nc1
InChIInChI=1S/C25H27ClF3N5O2/c1-15(22(30)23(35)18-10-11-21(26)31-13-18)4-3-5-16-6-8-17(9-7-16)24(36)34(2)14-19-12-20(33-32-19)25(27,28)29/h6-13,22-23,35H,1,3-5,14,30H2,2H3,(H,32,33)/t22-,23-/m1/s1
InChIKeyQXMAZLAESHLTDK-DHIUTWEWSA-N
XLogP4.69
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.97
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The IUPAC name of 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide (CID 144821781) is 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide.
What is the SMILES notation for 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The canonical SMILES for 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is C=C(CCCc1ccc(C(=O)N(C)Cc2cc(C(F)(F)F)n[nH]2)cc1)[C@@H](N)[C@H](O)c1ccc(Cl)nc1.
What is the InChIKey of 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
The InChIKey is QXMAZLAESHLTDK-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H27ClF3N5O2/c1-15(22(30)23(35)18-10-11-21(26)31-13-18)4-3-5-16-6-8-17(9-7-16)24(36)34(2)14-19-12-20(33-32-19)25(27,28)29/h6-13,22-23,35H,1,3-5,14,30H2,2H3,(H,32,33)/t22-,23-/m1/s1.
What are the key properties of 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide?
4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide has a molecular weight of 521.97 g/mol, XLogP of 4.69, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5R,6R)-5-amino-6-(6-chloro-3-pyridinyl)-6-hydroxy-4-methylidenehexyl]-N-methyl-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]benzamide is sourced from PubChem (CID 144821781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).