(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide

C34H33F6N5O2 — CID 87926650

IUPAC(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCNCc1ccccn1)C(=O)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C34H33F6N5O2/c35-33(36,37)26-16-24(17-27(18-26)34(38,39)40)20-45-32(47)30(8-5-13-41-21-28-6-1-3-14-43-28)31(46)25-11-9-23(10-12-25)19-42-22-29-7-2-4-15-44-29/h1-4,6-7,9-12,14-18,30,41-42H,5,8,13,19-22H2,(H,45,47)/t30-/m0/s1
InChIKeyMJOHRQVIJCGTIW-PMERELPUSA-N
MW657.66 g/mol
LogP6.49
Rot. Bonds15

About (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide

(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide (PubChem CID 87926650) has the molecular formula C34H33F6N5O2 and a molecular weight of 657.66 g/mol. Its IUPAC name is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide.

Molecular Properties

Compound Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide
PubChem CID87926650
Molecular FormulaC34H33F6N5O2
Molecular Weight657.66 g/mol
Exact Mass657.25
IUPAC Name(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCNCc1ccccn1)C(=O)c1ccc(CNCc2ccccn2)cc1
InChIInChI=1S/C34H33F6N5O2/c35-33(36,37)26-16-24(17-27(18-26)34(38,39)40)20-45-32(47)30(8-5-13-41-21-28-6-1-3-14-43-28)31(46)25-11-9-23(10-12-25)19-42-22-29-7-2-4-15-44-29/h1-4,6-7,9-12,14-18,30,41-42H,5,8,13,19-22H2,(H,45,47)/t30-/m0/s1
InChIKeyMJOHRQVIJCGTIW-PMERELPUSA-N
XLogP6.49
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.66
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide 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 (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?
The IUPAC name of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide (CID 87926650) is (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide.
What is the SMILES notation for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?
The canonical SMILES for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide is O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CCCNCc1ccccn1)C(=O)c1ccc(CNCc2ccccn2)cc1.
What is the InChIKey of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?
The InChIKey is MJOHRQVIJCGTIW-PMERELPUSA-N. The full InChI is InChI=1S/C34H33F6N5O2/c35-33(36,37)26-16-24(17-27(18-26)34(38,39)40)20-45-32(47)30(8-5-13-41-21-28-6-1-3-14-43-28)31(46)25-11-9-23(10-12-25)19-42-22-29-7-2-4-15-44-29/h1-4,6-7,9-12,14-18,30,41-42H,5,8,13,19-22H2,(H,45,47)/t30-/m0/s1.
What are the key properties of (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide?
(2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide has a molecular weight of 657.66 g/mol, XLogP of 6.49, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(pyridin-2-ylmethylamino)-2-[4-[(pyridin-2-ylmethylamino)methyl]benzoyl]pentanamide is sourced from PubChem (CID 87926650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).