2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

C27H32ClF3N4O4S — CID 129189037

IUPAC2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@](O)(c4cccc(OC)c4)C(F)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C27H32ClF3N4O4S/c1-32-24(36)21-6-7-22(33-23(21)28)34-12-8-19(9-13-34)40-20-10-14-35(15-11-20)25(37)26(38,27(29,30)31)17-4-3-5-18(16-17)39-2/h3-7,16,19-20,38H,8-15H2,1-2H3,(H,32,36)/t26-/m1/s1
InChIKeyACXAPYZQRQIOSO-AREMUKBSSA-N
MW601.09 g/mol
LogP4.25
Rot. Bonds7

About 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide

2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (PubChem CID 129189037) has the molecular formula C27H32ClF3N4O4S and a molecular weight of 601.09 g/mol. Its IUPAC name is 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
PubChem CID129189037
Molecular FormulaC27H32ClF3N4O4S
Molecular Weight601.09 g/mol
Exact Mass600.18
IUPAC Name2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide
SMILESCNC(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@](O)(c4cccc(OC)c4)C(F)(F)F)CC3)CC2)nc1Cl
InChIInChI=1S/C27H32ClF3N4O4S/c1-32-24(36)21-6-7-22(33-23(21)28)34-12-8-19(9-13-34)40-20-10-14-35(15-11-20)25(37)26(38,27(29,30)31)17-4-3-5-18(16-17)39-2/h3-7,16,19-20,38H,8-15H2,1-2H3,(H,32,36)/t26-/m1/s1
InChIKeyACXAPYZQRQIOSO-AREMUKBSSA-N
XLogP4.25
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.09
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide (CID 129189037) is 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is CNC(=O)c1ccc(N2CCC(SC3CCN(C(=O)[C@](O)(c4cccc(OC)c4)C(F)(F)F)CC3)CC2)nc1Cl.
What is the InChIKey of 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
The InChIKey is ACXAPYZQRQIOSO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H32ClF3N4O4S/c1-32-24(36)21-6-7-22(33-23(21)28)34-12-8-19(9-13-34)40-20-10-14-35(15-11-20)25(37)26(38,27(29,30)31)17-4-3-5-18(16-17)39-2/h3-7,16,19-20,38H,8-15H2,1-2H3,(H,32,36)/t26-/m1/s1.
What are the key properties of 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide?
2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide has a molecular weight of 601.09 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-6-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]sulfanylpiperidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 129189037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).