ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate

C28H33F3N4O3 — CID 149399239

IUPACethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ncc(N[C@@H](CC(C)C)c2ccc(C3=CCC(C(F)(F)F)C=C3)cc2)cn1
InChIInChI=1S/C28H33F3N4O3/c1-4-38-25(36)13-14-32-27(37)26-33-16-23(17-34-26)35-24(15-18(2)3)21-7-5-19(6-8-21)20-9-11-22(12-10-20)28(29,30)31/h5-11,16-18,22,24,35H,4,12-15H2,1-3H3,(H,32,37)/t22?,24-/m0/s1
InChIKeyYPBCDFXWZTUMQF-GITCGBDTSA-N
MW530.59 g/mol
LogP5.88
Rot. Bonds11

About ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate

ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate (PubChem CID 149399239) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
PubChem CID149399239
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Nameethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ncc(N[C@@H](CC(C)C)c2ccc(C3=CCC(C(F)(F)F)C=C3)cc2)cn1
InChIInChI=1S/C28H33F3N4O3/c1-4-38-25(36)13-14-32-27(37)26-33-16-23(17-34-26)35-24(15-18(2)3)21-7-5-19(6-8-21)20-9-11-22(12-10-20)28(29,30)31/h5-11,16-18,22,24,35H,4,12-15H2,1-3H3,(H,32,37)/t22?,24-/m0/s1
InChIKeyYPBCDFXWZTUMQF-GITCGBDTSA-N
XLogP5.88
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate (CID 149399239) is ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ncc(N[C@@H](CC(C)C)c2ccc(C3=CCC(C(F)(F)F)C=C3)cc2)cn1.
What is the InChIKey of ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The InChIKey is YPBCDFXWZTUMQF-GITCGBDTSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-4-38-25(36)13-14-32-27(37)26-33-16-23(17-34-26)35-24(15-18(2)3)21-7-5-19(6-8-21)20-9-11-22(12-10-20)28(29,30)31/h5-11,16-18,22,24,35H,4,12-15H2,1-3H3,(H,32,37)/t22?,24-/m0/s1.
What are the key properties of ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate has a molecular weight of 530.59 g/mol, XLogP of 5.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 149399239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).