5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

C37H38Cl3F3N4O6 — CID 87241587

IUPAC5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@]2(C(=O)C3CCN(C(=O)C4(C)CC4)CC3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.O=C(O)c1ccc(Cl)cn1
InChIInChI=1S/C31H34Cl2F3N3O4.C6H4ClNO2/c1-29(10-11-29)28(42)39-12-8-18(9-13-39)26(40)30(17-37-16-22(30)19-4-6-23(32)24(33)15-19)38(2)27(41)20-5-7-25(43-3)21(14-20)31(34,35)36;7-4-1-2-5(6(9)10)8-3-4/h4-7,14-15,18,22,37H,8-13,16-17H2,1-3H3;1-3H,(H,9,10)/t22-,30+;/m0./s1
InChIKeyGFBJHTFSVWCNMR-XWWVABRZSA-N
MW798.09 g/mol
LogP7.26
Rot. Bonds8

About 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide

5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 87241587) has the molecular formula C37H38Cl3F3N4O6 and a molecular weight of 798.09 g/mol. Its IUPAC name is 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID87241587
Molecular FormulaC37H38Cl3F3N4O6
Molecular Weight798.09 g/mol
Exact Mass796.18
IUPAC Name5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(C(=O)N(C)[C@]2(C(=O)C3CCN(C(=O)C4(C)CC4)CC3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.O=C(O)c1ccc(Cl)cn1
InChIInChI=1S/C31H34Cl2F3N3O4.C6H4ClNO2/c1-29(10-11-29)28(42)39-12-8-18(9-13-39)26(40)30(17-37-16-22(30)19-4-6-23(32)24(33)15-19)38(2)27(41)20-5-7-25(43-3)21(14-20)31(34,35)36;7-4-1-2-5(6(9)10)8-3-4/h4-7,14-15,18,22,37H,8-13,16-17H2,1-3H3;1-3H,(H,9,10)/t22-,30+;/m0./s1
InChIKeyGFBJHTFSVWCNMR-XWWVABRZSA-N
XLogP7.26
TPSA129.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.09
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide (CID 87241587) is 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is COc1ccc(C(=O)N(C)[C@]2(C(=O)C3CCN(C(=O)C4(C)CC4)CC3)CNC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C(F)(F)F.O=C(O)c1ccc(Cl)cn1.
What is the InChIKey of 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is GFBJHTFSVWCNMR-XWWVABRZSA-N. The full InChI is InChI=1S/C31H34Cl2F3N3O4.C6H4ClNO2/c1-29(10-11-29)28(42)39-12-8-18(9-13-39)26(40)30(17-37-16-22(30)19-4-6-23(32)24(33)15-19)38(2)27(41)20-5-7-25(43-3)21(14-20)31(34,35)36;7-4-1-2-5(6(9)10)8-3-4/h4-7,14-15,18,22,37H,8-13,16-17H2,1-3H3;1-3H,(H,9,10)/t22-,30+;/m0./s1.
What are the key properties of 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide?
5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 798.09 g/mol, XLogP of 7.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropyridine-2-carboxylic acid;N-[(3S,4R)-4-(3,4-dichlorophenyl)-3-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-4-methoxy-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 87241587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).