N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C25H31F3N4O3 — CID 10206776

IUPACN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C25H31F3N4O3/c1-15(2)31-24(35)21(13-29-12-19-9-8-16(3)10-17(19)4)32-22(33)14-30-23(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,29H,12-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1
InChIKeyBRRZJXMTXJQZFT-NRFANRHFSA-N
MW492.54 g/mol
LogP2.85
Rot. Bonds10

About N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10206776) has the molecular formula C25H31F3N4O3 and a molecular weight of 492.54 g/mol. Its IUPAC name is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10206776
Molecular FormulaC25H31F3N4O3
Molecular Weight492.54 g/mol
Exact Mass492.23
IUPAC NameN-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1
InChIInChI=1S/C25H31F3N4O3/c1-15(2)31-24(35)21(13-29-12-19-9-8-16(3)10-17(19)4)32-22(33)14-30-23(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,29H,12-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1
InChIKeyBRRZJXMTXJQZFT-NRFANRHFSA-N
XLogP2.85
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.54
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10206776) is N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC(C)C)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is BRRZJXMTXJQZFT-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31F3N4O3/c1-15(2)31-24(35)21(13-29-12-19-9-8-16(3)10-17(19)4)32-22(33)14-30-23(34)18-6-5-7-20(11-18)25(26,27)28/h5-11,15,21,29H,12-14H2,1-4H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1.
What are the key properties of N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 492.54 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-3-[(2,4-dimethylphenyl)methylamino]-1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10206776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).