N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C26H31F3N4O3 — CID 10278862

IUPACN-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCC2)c(C)c1
InChIInChI=1S/C26H31F3N4O3/c1-16-9-10-19(17(2)11-16)13-30-14-22(25(36)32-21-7-4-8-21)33-23(34)15-31-24(35)18-5-3-6-20(12-18)26(27,28)29/h3,5-6,9-12,21-22,30H,4,7-8,13-15H2,1-2H3,(H,31,35)(H,32,36)(H,33,34)/t22-/m0/s1
InChIKeyLIWQUWGNWHRXDR-QFIPXVFZSA-N
MW504.55 g/mol
LogP3.00
Rot. Bonds10

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

N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10278862) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10278862
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)NC2CCC2)c(C)c1
InChIInChI=1S/C26H31F3N4O3/c1-16-9-10-19(17(2)11-16)13-30-14-22(25(36)32-21-7-4-8-21)33-23(34)15-31-24(35)18-5-3-6-20(12-18)26(27,28)29/h3,5-6,9-12,21-22,30H,4,7-8,13-15H2,1-2H3,(H,31,35)(H,32,36)(H,33,34)/t22-/m0/s1
InChIKeyLIWQUWGNWHRXDR-QFIPXVFZSA-N
XLogP3.00
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10278862) is N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-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)NC2CCC2)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is LIWQUWGNWHRXDR-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c1-16-9-10-19(17(2)11-16)13-30-14-22(25(36)32-21-7-4-8-21)33-23(34)15-31-24(35)18-5-3-6-20(12-18)26(27,28)29/h3,5-6,9-12,21-22,30H,4,7-8,13-15H2,1-2H3,(H,31,35)(H,32,36)(H,33,34)/t22-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 504.55 g/mol, XLogP of 3.00, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2S)-1-(cyclobutylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10278862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).