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

C30H28ClFN4O2 — CID 58297083

IUPAC2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CCN(Cc3ccc(-c4ccc(F)cc4)cc3)CC2)n1
InChIInChI=1S/C30H28ClFN4O2/c1-38-28-11-10-26(34-30(37)24-12-15-33-27(31)18-24)29(35-28)23-13-16-36(17-14-23)19-20-2-4-21(5-3-20)22-6-8-25(32)9-7-22/h2-12,15,18,23H,13-14,16-17,19H2,1H3,(H,34,37)
InChIKeyGYORSWQHGNMGAY-UHFFFAOYSA-N
MW531.03 g/mol
LogP6.58
Rot. Bonds7

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

2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide (PubChem CID 58297083) has the molecular formula C30H28ClFN4O2 and a molecular weight of 531.03 g/mol. Its IUPAC name is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide
PubChem CID58297083
Molecular FormulaC30H28ClFN4O2
Molecular Weight531.03 g/mol
Exact Mass530.19
IUPAC Name2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide
SMILESCOc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CCN(Cc3ccc(-c4ccc(F)cc4)cc3)CC2)n1
InChIInChI=1S/C30H28ClFN4O2/c1-38-28-11-10-26(34-30(37)24-12-15-33-27(31)18-24)29(35-28)23-13-16-36(17-14-23)19-20-2-4-21(5-3-20)22-6-8-25(32)9-7-22/h2-12,15,18,23H,13-14,16-17,19H2,1H3,(H,34,37)
InChIKeyGYORSWQHGNMGAY-UHFFFAOYSA-N
XLogP6.58
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 56.58
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-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide (CID 58297083) is 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide is COc1ccc(NC(=O)c2ccnc(Cl)c2)c(C2CCN(Cc3ccc(-c4ccc(F)cc4)cc3)CC2)n1.
What is the InChIKey of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide?
The InChIKey is GYORSWQHGNMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClFN4O2/c1-38-28-11-10-26(34-30(37)24-12-15-33-27(31)18-24)29(35-28)23-13-16-36(17-14-23)19-20-2-4-21(5-3-20)22-6-8-25(32)9-7-22/h2-12,15,18,23H,13-14,16-17,19H2,1H3,(H,34,37).
What are the key properties of 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide?
2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide has a molecular weight of 531.03 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[1-[[4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]-6-methoxy-3-pyridinyl]pyridine-4-carboxamide is sourced from PubChem (CID 58297083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).