2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide

C30H26ClF3N4O2 — CID 58297084

IUPAC2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C30H26ClF3N4O2/c31-26-17-23(11-14-35-26)29(39)36-25-9-10-27(40-30(33)34)37-28(25)22-12-15-38(16-13-22)18-19-1-3-20(4-2-19)21-5-7-24(32)8-6-21/h1-11,14,17,22,30H,12-13,15-16,18H2,(H,36,39)
InChIKeyWLPCXQMXHOXRLS-UHFFFAOYSA-N
MW567.01 g/mol
LogP7.17
Rot. Bonds8

About 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide

2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 58297084) has the molecular formula C30H26ClF3N4O2 and a molecular weight of 567.01 g/mol. Its IUPAC name is 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide
PubChem CID58297084
Molecular FormulaC30H26ClF3N4O2
Molecular Weight567.01 g/mol
Exact Mass566.17
IUPAC Name2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide
SMILESO=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccnc(Cl)c1
InChIInChI=1S/C30H26ClF3N4O2/c31-26-17-23(11-14-35-26)29(39)36-25-9-10-27(40-30(33)34)37-28(25)22-12-15-38(16-13-22)18-19-1-3-20(4-2-19)21-5-7-24(32)8-6-21/h1-11,14,17,22,30H,12-13,15-16,18H2,(H,36,39)
InChIKeyWLPCXQMXHOXRLS-UHFFFAOYSA-N
XLogP7.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.01
LogP ≤ 57.17
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 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide (CID 58297084) is 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide is O=C(Nc1ccc(OC(F)F)nc1C1CCN(Cc2ccc(-c3ccc(F)cc3)cc2)CC1)c1ccnc(Cl)c1.
What is the InChIKey of 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is WLPCXQMXHOXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF3N4O2/c31-26-17-23(11-14-35-26)29(39)36-25-9-10-27(40-30(33)34)37-28(25)22-12-15-38(16-13-22)18-19-1-3-20(4-2-19)21-5-7-24(32)8-6-21/h1-11,14,17,22,30H,12-13,15-16,18H2,(H,36,39).
What are the key properties of 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 567.01 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[6-(difluoromethoxy)-2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 58297084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).