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

C36H42FN5O4 — CID 66710350

IUPACN-[(3R,4R)-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-/m1/s1
InChIKeyGMBOADRJUJIWFX-ROJLCIKYSA-N
MW627.76 g/mol
LogP4.77
Rot. Bonds9

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

N-[(3R,4R)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710350) has the molecular formula C36H42FN5O4 and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[(3R,4R)-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-[(3R,4R)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710350
Molecular FormulaC36H42FN5O4
Molecular Weight627.76 g/mol
Exact Mass627.32
IUPAC NameN-[(3R,4R)-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-/m1/s1
InChIKeyGMBOADRJUJIWFX-ROJLCIKYSA-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'}

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

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-[7-(4-methoxyphenyl)-1H-pyrrolo[3,2-b]pyridin-3-yl]ethane-1,2-dione
CID 5280226
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
3-amino-N-[4-[(3S)-3-aminopiperidin-1-yl]-3-pyridinyl]-6-(2-methoxyphenyl)pyridine-2-carboxamide
CID 68187495
3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-6-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498201
7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
7-fluoro-3-[4-[4-(6-methoxypyridine-3-carbonyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118507411
(S)-2-[(1-Benzyl-5-oxo-pyrrolidine-2-carbonyl)-amino]-3-(4-{[3-(4-methoxy-phenyl)-pyridine-2-carbonyl]-amino}-phenyl)-propionic acid
CID 44376358
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
N-[2-[(2S)-2-[2-[(4-methoxyphenyl)methylamino]-2-oxoacetyl]pyrrolidin-1-yl]-2-oxoethyl]quinoline-4-carboxamide
CID 164624962
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121
1-[4-[4-[4-[2-(1H-indol-5-yl)-6-(4-methoxyphenyl)pyridine-4-carbonyl]piperazin-1-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 49798393

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-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-[(3R,4R)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710350) is N-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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-[(3R,4R)-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-ROJLCIKYSA-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-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-[(4-pyrrolidin-1-ylphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[(3R,4R)-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-[(3R,4R)-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 66710350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).