N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide

C31H33ClF3N3O4S — CID 91245962

IUPACN-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide
SMILESO=C(NC(=O)C1(N2CCC(F)(F)CC2)CCNCC1)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C31H33ClF3N3O4S/c32-25-18-21(33)4-7-23(25)27-24(20-2-5-22(6-3-20)42-17-1-16-39)19-26(43-27)28(40)37-29(41)30(8-12-36-13-9-30)38-14-10-31(34,35)11-15-38/h2-7,18-19,36,39H,1,8-17H2,(H,37,40,41)
InChIKeyJPISUDXSLXCMPC-UHFFFAOYSA-N
MW636.14 g/mol
LogP5.75
Rot. Bonds9

About N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide

N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide (PubChem CID 91245962) has the molecular formula C31H33ClF3N3O4S and a molecular weight of 636.14 g/mol. Its IUPAC name is N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide
PubChem CID91245962
Molecular FormulaC31H33ClF3N3O4S
Molecular Weight636.14 g/mol
Exact Mass635.18
IUPAC NameN-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide
SMILESO=C(NC(=O)C1(N2CCC(F)(F)CC2)CCNCC1)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1
InChIInChI=1S/C31H33ClF3N3O4S/c32-25-18-21(33)4-7-23(25)27-24(20-2-5-22(6-3-20)42-17-1-16-39)19-26(43-27)28(40)37-29(41)30(8-12-36-13-9-30)38-14-10-31(34,35)11-15-38/h2-7,18-19,36,39H,1,8-17H2,(H,37,40,41)
InChIKeyJPISUDXSLXCMPC-UHFFFAOYSA-N
XLogP5.75
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.14
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide?
The IUPAC name of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide (CID 91245962) is N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide is O=C(NC(=O)C1(N2CCC(F)(F)CC2)CCNCC1)c1cc(-c2ccc(OCCCO)cc2)c(-c2ccc(F)cc2Cl)s1.
What is the InChIKey of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide?
The InChIKey is JPISUDXSLXCMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O4S/c32-25-18-21(33)4-7-23(25)27-24(20-2-5-22(6-3-20)42-17-1-16-39)19-26(43-27)28(40)37-29(41)30(8-12-36-13-9-30)38-14-10-31(34,35)11-15-38/h2-7,18-19,36,39H,1,8-17H2,(H,37,40,41).
What are the key properties of N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide?
N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide has a molecular weight of 636.14 g/mol, XLogP of 5.75, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chloro-4-fluorophenyl)-4-[4-(3-hydroxypropoxy)phenyl]thiophene-2-carbonyl]-4-(4,4-difluoropiperidin-1-yl)piperidine-4-carboxamide is sourced from PubChem (CID 91245962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).