5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide

C26H26ClF2N3O3S — CID 137373268

IUPAC5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@H](CC2CCN(C(=O)C(F)(F)c3ccccc3)CC2)NC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C26H26ClF2N3O3S/c1-35-23-10-7-18(16-30-23)20(31-24(33)21-8-9-22(27)36-21)15-17-11-13-32(14-12-17)25(34)26(28,29)19-5-3-2-4-6-19/h2-10,16-17,20H,11-15H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyZUZSCFJBQOANOF-FQEVSTJZSA-N
MW534.03 g/mol
LogP5.70
Rot. Bonds8

About 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide

5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide (PubChem CID 137373268) has the molecular formula C26H26ClF2N3O3S and a molecular weight of 534.03 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide
PubChem CID137373268
Molecular FormulaC26H26ClF2N3O3S
Molecular Weight534.03 g/mol
Exact Mass533.14
IUPAC Name5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide
SMILESCOc1ccc([C@H](CC2CCN(C(=O)C(F)(F)c3ccccc3)CC2)NC(=O)c2ccc(Cl)s2)cn1
InChIInChI=1S/C26H26ClF2N3O3S/c1-35-23-10-7-18(16-30-23)20(31-24(33)21-8-9-22(27)36-21)15-17-11-13-32(14-12-17)25(34)26(28,29)19-5-3-2-4-6-19/h2-10,16-17,20H,11-15H2,1H3,(H,31,33)/t20-/m0/s1
InChIKeyZUZSCFJBQOANOF-FQEVSTJZSA-N
XLogP5.70
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.03
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide (CID 137373268) is 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide is COc1ccc([C@H](CC2CCN(C(=O)C(F)(F)c3ccccc3)CC2)NC(=O)c2ccc(Cl)s2)cn1.
What is the InChIKey of 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide?
The InChIKey is ZUZSCFJBQOANOF-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H26ClF2N3O3S/c1-35-23-10-7-18(16-30-23)20(31-24(33)21-8-9-22(27)36-21)15-17-11-13-32(14-12-17)25(34)26(28,29)19-5-3-2-4-6-19/h2-10,16-17,20H,11-15H2,1H3,(H,31,33)/t20-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide?
5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide has a molecular weight of 534.03 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-2-[1-(2,2-difluoro-2-phenylacetyl)piperidin-4-yl]-1-(6-methoxy-3-pyridinyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 137373268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).