5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile

C24H18ClF3N4O2 — CID 139297086

IUPAC5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C(F)F)nc1-c1ccnc(F)c1
InChIInChI=1S/C24H18ClF3N4O2/c25-17-3-1-16(2-4-17)24(34)6-9-32(10-7-24)23(33)18-11-15(13-29)20(31-21(18)22(27)28)14-5-8-30-19(26)12-14/h1-5,8,11-12,22,34H,6-7,9-10H2
InChIKeyUQINHVQOCJJVQN-UHFFFAOYSA-N
MW486.88 g/mol
LogP4.87
Rot. Bonds4

About 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile

5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile (PubChem CID 139297086) has the molecular formula C24H18ClF3N4O2 and a molecular weight of 486.88 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile
PubChem CID139297086
Molecular FormulaC24H18ClF3N4O2
Molecular Weight486.88 g/mol
Exact Mass486.11
IUPAC Name5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile
SMILESN#Cc1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C(F)F)nc1-c1ccnc(F)c1
InChIInChI=1S/C24H18ClF3N4O2/c25-17-3-1-16(2-4-17)24(34)6-9-32(10-7-24)23(33)18-11-15(13-29)20(31-21(18)22(27)28)14-5-8-30-19(26)12-14/h1-5,8,11-12,22,34H,6-7,9-10H2
InChIKeyUQINHVQOCJJVQN-UHFFFAOYSA-N
XLogP4.87
TPSA90.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile?
The IUPAC name of 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile (CID 139297086) is 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile is N#Cc1cc(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(C(F)F)nc1-c1ccnc(F)c1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile?
The InChIKey is UQINHVQOCJJVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClF3N4O2/c25-17-3-1-16(2-4-17)24(34)6-9-32(10-7-24)23(33)18-11-15(13-29)20(31-21(18)22(27)28)14-5-8-30-19(26)12-14/h1-5,8,11-12,22,34H,6-7,9-10H2.
What are the key properties of 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile?
5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile has a molecular weight of 486.88 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-6-(difluoromethyl)-2-(2-fluoro-4-pyridinyl)pyridine-3-carbonitrile is sourced from PubChem (CID 139297086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).