N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C36H42FN5O4 — CID 66710348

IUPACN-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-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(N6CCCC6)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C36H42FN5O4/c1-46-30-11-6-26(7-12-30)34(43)27-14-20-42(21-15-27)36(45)33-13-8-28(22-38-33)35(44)39-32-16-19-40(24-31(32)37)23-25-4-9-29(10-5-25)41-17-2-3-18-41/h4-13,22,27,31-32H,2-3,14-21,23-24H2,1H3,(H,39,44)/t31-,32-/m0/s1
InChIKeyGMBOADRJUJIWFX-ACHIHNKUSA-N
MW627.76 g/mol
LogP4.77
Rot. Bonds9

About N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710348) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710348
Molecular FormulaC36H42FN5O4
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC NameN-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-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(N6CCCC6)cc5)C[C@@H]4F)cn3)CC2)cc1
InChIInChI=1S/C36H42FN5O4/c1-46-30-11-6-26(7-12-30)34(43)27-14-20-42(21-15-27)36(45)33-13-8-28(22-38-33)35(44)39-32-16-19-40(24-31(32)37)23-25-4-9-29(10-5-25)41-17-2-3-18-41/h4-13,22,27,31-32H,2-3,14-21,23-24H2,1H3,(H,39,44)/t31-,32-/m0/s1
InChIKeyGMBOADRJUJIWFX-ACHIHNKUSA-N
XLogP4.77
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.76
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710348) is N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-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(N6CCCC6)cc5)C[C@@H]4F)cn3)CC2)cc1.
What is the InChIKey of N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is GMBOADRJUJIWFX-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H42FN5O4/c1-46-30-11-6-26(7-12-30)34(43)27-14-20-42(21-15-27)36(45)33-13-8-28(22-38-33)35(44)39-32-16-19-40(24-31(32)37)23-25-4-9-29(10-5-25)41-17-2-3-18-41/h4-13,22,27,31-32H,2-3,14-21,23-24H2,1H3,(H,39,44)/t31-,32-/m0/s1.
What are the key properties of N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 627.76 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).