N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C33H34FN5O4 — CID 66710444

IUPACN-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C33H34FN5O4/c1-43-27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)30-11-8-26(19-36-30)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29+/m0/s1
InChIKeyLEUSDRGCPVXECX-URLMMPGGSA-N
MW583.66 g/mol
LogP4.04
Rot. Bonds8

About N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710444) has the molecular formula C33H34FN5O4 and a molecular weight of 583.66 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710444
Molecular FormulaC33H34FN5O4
Molecular Weight583.66 g/mol
Exact Mass583.26
IUPAC NameN-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C33H34FN5O4/c1-43-27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)30-11-8-26(19-36-30)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29+/m0/s1
InChIKeyLEUSDRGCPVXECX-URLMMPGGSA-N
XLogP4.04
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710444) is N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)N[C@@H]4CCN(Cc5ccc(C#N)cc5)C[C@@H]4F)cn3)CC2)cc1.
What is the InChIKey of N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is LEUSDRGCPVXECX-URLMMPGGSA-N. The full InChI is InChI=1S/C33H34FN5O4/c1-43-27-9-6-24(7-10-27)31(40)25-12-16-39(17-13-25)33(42)30-11-8-26(19-36-30)32(41)37-29-14-15-38(21-28(29)34)20-23-4-2-22(18-35)3-5-23/h2-11,19,25,28-29H,12-17,20-21H2,1H3,(H,37,41)/t28-,29+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 583.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(4-cyanophenyl)methyl]-3-fluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).