5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide

C36H35ClF3N3O4 — CID 162648893

IUPAC5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H35ClF3N3O4/c1-23(2)19-30(34(45)41-28-16-13-26(14-17-28)36(38,39)40)43-35(46)31(20-24-9-5-3-6-10-24)42-33(44)29-21-27(37)15-18-32(29)47-22-25-11-7-4-8-12-25/h3-18,21,23,30-31H,19-20,22H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31-/m0/s1
InChIKeyRKQRRVFGSRATAU-CONSDPRKSA-N
MW666.14 g/mol
LogP7.45
Rot. Bonds13

About 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide

5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide (PubChem CID 162648893) has the molecular formula C36H35ClF3N3O4 and a molecular weight of 666.14 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
PubChem CID162648893
Molecular FormulaC36H35ClF3N3O4
Molecular Weight666.14 g/mol
Exact Mass665.23
IUPAC Name5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C36H35ClF3N3O4/c1-23(2)19-30(34(45)41-28-16-13-26(14-17-28)36(38,39)40)43-35(46)31(20-24-9-5-3-6-10-24)42-33(44)29-21-27(37)15-18-32(29)47-22-25-11-7-4-8-12-25/h3-18,21,23,30-31H,19-20,22H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31-/m0/s1
InChIKeyRKQRRVFGSRATAU-CONSDPRKSA-N
XLogP7.45
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.14
LogP ≤ 57.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The IUPAC name of 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide (CID 162648893) is 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1OCc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The InChIKey is RKQRRVFGSRATAU-CONSDPRKSA-N. The full InChI is InChI=1S/C36H35ClF3N3O4/c1-23(2)19-30(34(45)41-28-16-13-26(14-17-28)36(38,39)40)43-35(46)31(20-24-9-5-3-6-10-24)42-33(44)29-21-27(37)15-18-32(29)47-22-25-11-7-4-8-12-25/h3-18,21,23,30-31H,19-20,22H2,1-2H3,(H,41,45)(H,42,44)(H,43,46)/t30-,31-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide has a molecular weight of 666.14 g/mol, XLogP of 7.45, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[4-(trifluoromethyl)anilino]pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 162648893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).