ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate

C28H31F3N4O3 — CID 67980658

IUPACethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ncc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C28H31F3N4O3/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/h5-12,16-18,24,35H,4,13-15H2,1-3H3,(H,32,37)
InChIKeyVSCWJRSIHYXACL-UHFFFAOYSA-N
MW528.58 g/mol
LogP6.04
Rot. Bonds11

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

ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate (PubChem CID 67980658) has the molecular formula C28H31F3N4O3 and a molecular weight of 528.58 g/mol. Its IUPAC name is ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
PubChem CID67980658
Molecular FormulaC28H31F3N4O3
Molecular Weight528.58 g/mol
Exact Mass528.23
IUPAC Nameethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)c1ncc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1
InChIInChI=1S/C28H31F3N4O3/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/h5-12,16-18,24,35H,4,13-15H2,1-3H3,(H,32,37)
InChIKeyVSCWJRSIHYXACL-UHFFFAOYSA-N
XLogP6.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 3-[[5-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate
CID 67980817
3-[[5-[[(1S)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoic acid
CID 57388937
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
4-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]benzamide
CID 141172180
methyl 3-[[6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butoxy]pyridine-3-carbonyl]amino]propanoate
CID 67980677
ethyl 3-[[4-[[4-(trifluoromethyl)phenyl]-[5-[4-(trifluoromethyl)phenyl]indazol-1-yl]methyl]benzoyl]amino]propanoate
CID 134304189
6-[[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyridine-3-carboxylic acid
CID 67981033
3-[[4-[[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]amino]benzoyl]amino]propanoic acid
CID 146224314
6-[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]anilino]butyl]pyridine-3-carboxamide
CID 141333563
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
4-[1-[4-(4-tert-butylphenyl)anilino]-3-methylbutyl]benzamide
CID 141172178
ethyl 3-[[5-[2-formyl-3-methyl-5-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoate
CID 86674283

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate (CID 67980658) is ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate is CCOC(=O)CCNC(=O)c1ncc(NC(CC(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)cn1.
What is the InChIKey of ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
The InChIKey is VSCWJRSIHYXACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O3/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/h5-12,16-18,24,35H,4,13-15H2,1-3H3,(H,32,37).
What are the key properties of ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate?
ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate has a molecular weight of 528.58 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-[[3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]amino]pyrimidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 67980658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).