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

C33H33F2N5O4 — CID 56652379

IUPACN-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1
InChIInChI=1S/C33H33F2N5O4/c1-44-27-9-6-24(7-10-27)30(41)25-12-16-40(17-13-25)32(43)28-11-8-26(19-37-28)31(42)38-29-14-15-39(21-33(29,34)35)20-23-4-2-22(18-36)3-5-23/h2-11,19,25,29H,12-17,20-21H2,1H3,(H,38,42)
InChIKeyGLKJXMSLKUEYGJ-UHFFFAOYSA-N
MW601.65 g/mol
LogP4.34
Rot. Bonds8

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

N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (PubChem CID 56652379) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
PubChem CID56652379
Molecular FormulaC33H33F2N5O4
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC NameN-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
SMILESCOc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1
InChIInChI=1S/C33H33F2N5O4/c1-44-27-9-6-24(7-10-27)30(41)25-12-16-40(17-13-25)32(43)28-11-8-26(19-37-28)31(42)38-29-14-15-39(21-33(29,34)35)20-23-4-2-22(18-36)3-5-23/h2-11,19,25,29H,12-17,20-21H2,1H3,(H,38,42)
InChIKeyGLKJXMSLKUEYGJ-UHFFFAOYSA-N
XLogP4.34
TPSA115.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.65
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide (CID 56652379) is N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is COc1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(C#N)cc5)CC4(F)F)cn3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
The InChIKey is GLKJXMSLKUEYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-44-27-9-6-24(7-10-27)30(41)25-12-16-40(17-13-25)32(43)28-11-8-26(19-37-28)31(42)38-29-14-15-39(21-33(29,34)35)20-23-4-2-22(18-36)3-5-23/h2-11,19,25,29H,12-17,20-21H2,1H3,(H,38,42).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide?
N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]-3,3-difluoropiperidin-4-yl]-6-[4-(4-methoxybenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide is sourced from PubChem (CID 56652379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).