2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

C32H39F3N4O3 — CID 10232019

IUPAC2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1
InChIInChI=1S/C32H39F3N4O3/c1-4-8-29(40)28(19-36-18-24-12-11-21(2)15-22(24)3)39-30(41)20-38-31(42)26-16-25(32(33,34)35)13-14-27(26)37-17-23-9-6-5-7-10-23/h5-7,9-16,28-29,36-37,40H,4,8,17-20H2,1-3H3,(H,38,42)(H,39,41)/t28-,29-/m0/s1
InChIKeyKKJFYXKHSCMEHR-VMPREFPWSA-N
MW584.68 g/mol
LogP5.10
Rot. Bonds14

About 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide

2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (PubChem CID 10232019) has the molecular formula C32H39F3N4O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
PubChem CID10232019
Molecular FormulaC32H39F3N4O3
Molecular Weight584.68 g/mol
Exact Mass584.30
IUPAC Name2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1
InChIInChI=1S/C32H39F3N4O3/c1-4-8-29(40)28(19-36-18-24-12-11-21(2)15-22(24)3)39-30(41)20-38-31(42)26-16-25(32(33,34)35)13-14-27(26)37-17-23-9-6-5-7-10-23/h5-7,9-16,28-29,36-37,40H,4,8,17-20H2,1-3H3,(H,38,42)(H,39,41)/t28-,29-/m0/s1
InChIKeyKKJFYXKHSCMEHR-VMPREFPWSA-N
XLogP5.10
TPSA102.49 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 55.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide (CID 10232019) is 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cc(C(F)(F)F)ccc1NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is KKJFYXKHSCMEHR-VMPREFPWSA-N. The full InChI is InChI=1S/C32H39F3N4O3/c1-4-8-29(40)28(19-36-18-24-12-11-21(2)15-22(24)3)39-30(41)20-38-31(42)26-16-25(32(33,34)35)13-14-27(26)37-17-23-9-6-5-7-10-23/h5-7,9-16,28-29,36-37,40H,4,8,17-20H2,1-3H3,(H,38,42)(H,39,41)/t28-,29-/m0/s1.
What are the key properties of 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide?
2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 584.68 g/mol, XLogP of 5.10, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 10232019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).