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

C25H29F3N4O3 — CID 10228205

IUPACN-[2-[[(2S)-1-(cyclopropylamino)-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)NC2CC2)c(C)c1
InChIInChI=1S/C25H29F3N4O3/c1-15-6-7-18(16(2)10-15)12-29-13-21(24(35)31-20-8-9-20)32-22(33)14-30-23(34)17-4-3-5-19(11-17)25(26,27)28/h3-7,10-11,20-21,29H,8-9,12-14H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1
InChIKeyKLSWMLOBDUZIGN-NRFANRHFSA-N
MW490.53 g/mol
LogP2.61
Rot. Bonds10

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

N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 10228205) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID10228205
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[2-[[(2S)-1-(cyclopropylamino)-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)NC2CC2)c(C)c1
InChIInChI=1S/C25H29F3N4O3/c1-15-6-7-18(16(2)10-15)12-29-13-21(24(35)31-20-8-9-20)32-22(33)14-30-23(34)17-4-3-5-19(11-17)25(26,27)28/h3-7,10-11,20-21,29H,8-9,12-14H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1
InChIKeyKLSWMLOBDUZIGN-NRFANRHFSA-N
XLogP2.61
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 52.61
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-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 10228205) is N-[2-[[(2S)-1-(cyclopropylamino)-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-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(2S)-1-(cyclopropylamino)-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)NC2CC2)c(C)c1.
What is the InChIKey of N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KLSWMLOBDUZIGN-NRFANRHFSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-15-6-7-18(16(2)10-15)12-29-13-21(24(35)31-20-8-9-20)32-22(33)14-30-23(34)17-4-3-5-19(11-17)25(26,27)28/h3-7,10-11,20-21,29H,8-9,12-14H2,1-2H3,(H,30,34)(H,31,35)(H,32,33)/t21-/m0/s1.
What are the key properties of N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(2S)-1-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.53 g/mol, XLogP of 2.61, 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-(cyclopropylamino)-3-[(2,4-dimethylphenyl)methylamino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10228205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).