2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C39H39F3N6O4 — CID 56967079

IUPAC2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1
InChIInChI=1S/C39H39F3N6O4/c1-25(49)45-31-14-18-48(24-31)38(52)29-9-6-8-27(20-29)37(51)46-34-12-11-32(47-16-3-2-4-17-47)22-33(34)35-21-28(13-15-43-35)36(50)44-23-26-7-5-10-30(19-26)39(40,41)42/h5-13,15,19-22,31H,2-4,14,16-18,23-24H2,1H3,(H,44,50)(H,45,49)(H,46,51)/t31-/m0/s1
InChIKeyBCRRLWLGLCCYRE-HKBQPEDESA-N
MW712.77 g/mol
LogP6.29
Rot. Bonds9

About 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 56967079) has the molecular formula C39H39F3N6O4 and a molecular weight of 712.77 g/mol. Its IUPAC name is 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
PubChem CID56967079
Molecular FormulaC39H39F3N6O4
Molecular Weight712.77 g/mol
Exact Mass712.30
IUPAC Name2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
SMILESCC(=O)N[C@H]1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1
InChIInChI=1S/C39H39F3N6O4/c1-25(49)45-31-14-18-48(24-31)38(52)29-9-6-8-27(20-29)37(51)46-34-12-11-32(47-16-3-2-4-17-47)22-33(34)35-21-28(13-15-43-35)36(50)44-23-26-7-5-10-30(19-26)39(40,41)42/h5-13,15,19-22,31H,2-4,14,16-18,23-24H2,1H3,(H,44,50)(H,45,49)(H,46,51)/t31-/m0/s1
InChIKeyBCRRLWLGLCCYRE-HKBQPEDESA-N
XLogP6.29
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.77
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-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 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 56967079) is 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is CC(=O)N[C@H]1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)C1.
What is the InChIKey of 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
The InChIKey is BCRRLWLGLCCYRE-HKBQPEDESA-N. The full InChI is InChI=1S/C39H39F3N6O4/c1-25(49)45-31-14-18-48(24-31)38(52)29-9-6-8-27(20-29)37(51)46-34-12-11-32(47-16-3-2-4-17-47)22-33(34)35-21-28(13-15-43-35)36(50)44-23-26-7-5-10-30(19-26)39(40,41)42/h5-13,15,19-22,31H,2-4,14,16-18,23-24H2,1H3,(H,44,50)(H,45,49)(H,46,51)/t31-/m0/s1.
What are the key properties of 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?
2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 712.77 g/mol, XLogP of 6.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-[(3S)-3-acetamidopyrrolidine-1-carbonyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 56967079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).