N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

C30H32ClF2N5O2 — CID 66710363

IUPACN-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H32ClF2N5O2/c31-24-6-1-21(2-7-24)19-37-12-11-27(26(33)20-37)35-29(39)28-10-5-23(17-34-28)30(40)38-15-13-36(14-16-38)18-22-3-8-25(32)9-4-22/h1-10,17,26-27H,11-16,18-20H2,(H,35,39)/t26-,27+/m0/s1
InChIKeyQFCGCJFUXOLOOW-RRPNLBNLSA-N
MW568.07 g/mol
LogP4.17
Rot. Bonds7

About N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide

N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (PubChem CID 66710363) has the molecular formula C30H32ClF2N5O2 and a molecular weight of 568.07 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
PubChem CID66710363
Molecular FormulaC30H32ClF2N5O2
Molecular Weight568.07 g/mol
Exact Mass567.22
IUPAC NameN-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H32ClF2N5O2/c31-24-6-1-21(2-7-24)19-37-12-11-27(26(33)20-37)35-29(39)28-10-5-23(17-34-28)30(40)38-15-13-36(14-16-38)18-22-3-8-25(32)9-4-22/h1-10,17,26-27H,11-16,18-20H2,(H,35,39)/t26-,27+/m0/s1
InChIKeyQFCGCJFUXOLOOW-RRPNLBNLSA-N
XLogP4.17
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.07
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide (CID 66710363) is N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is O=C(N[C@@H]1CCN(Cc2ccc(Cl)cc2)C[C@@H]1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
The InChIKey is QFCGCJFUXOLOOW-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H32ClF2N5O2/c31-24-6-1-21(2-7-24)19-37-12-11-27(26(33)20-37)35-29(39)28-10-5-23(17-34-28)30(40)38-15-13-36(14-16-38)18-22-3-8-25(32)9-4-22/h1-10,17,26-27H,11-16,18-20H2,(H,35,39)/t26-,27+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide?
N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide has a molecular weight of 568.07 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(4-chlorophenyl)methyl]-3-fluoropiperidin-4-yl]-5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]pyridine-2-carboxamide is sourced from PubChem (CID 66710363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).