N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

C35H41FN4O5 — CID 66710630

IUPACN-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)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(OC(C)C)cc5)C[C@H]4F)cn3)CC2)cc1
InChIInChI=1S/C35H41FN4O5/c1-23(2)45-29-9-4-24(5-10-29)21-39-17-16-31(30(36)22-39)38-34(42)27-8-13-32(37-20-27)35(43)40-18-14-26(15-19-40)33(41)25-6-11-28(44-3)12-7-25/h4-13,20,23,26,30-31H,14-19,21-22H2,1-3H3,(H,38,42)/t30-,31-/m1/s1
InChIKeyMPRAAOIVYGMJKJ-FIRIVFDPSA-N
MW616.73 g/mol
LogP4.95
Rot. Bonds10

About N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide

N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 66710630) has the molecular formula C35H41FN4O5 and a molecular weight of 616.73 g/mol. Its IUPAC name is N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID66710630
Molecular FormulaC35H41FN4O5
Molecular Weight616.73 g/mol
Exact Mass616.31
IUPAC NameN-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)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(OC(C)C)cc5)C[C@H]4F)cn3)CC2)cc1
InChIInChI=1S/C35H41FN4O5/c1-23(2)45-29-9-4-24(5-10-29)21-39-17-16-31(30(36)22-39)38-34(42)27-8-13-32(37-20-27)35(43)40-18-14-26(15-19-40)33(41)25-6-11-28(44-3)12-7-25/h4-13,20,23,26,30-31H,14-19,21-22H2,1-3H3,(H,38,42)/t30-,31-/m1/s1
InChIKeyMPRAAOIVYGMJKJ-FIRIVFDPSA-N
XLogP4.95
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 66710630) is N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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-propan-2-yloxyphenyl)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(OC(C)C)cc5)C[C@H]4F)cn3)CC2)cc1.
What is the InChIKey of N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is MPRAAOIVYGMJKJ-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H41FN4O5/c1-23(2)45-29-9-4-24(5-10-29)21-39-17-16-31(30(36)22-39)38-34(42)27-8-13-32(37-20-27)35(43)40-18-14-26(15-19-40)33(41)25-6-11-28(44-3)12-7-25/h4-13,20,23,26,30-31H,14-19,21-22H2,1-3H3,(H,38,42)/t30-,31-/m1/s1.
What are the key properties of N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[(3R,4R)-3-fluoro-1-[(4-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 616.73 g/mol, XLogP of 4.95, 10 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-propan-2-yloxyphenyl)methyl]piperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 66710630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).