3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid

C27H33F3N4O3 — CID 154015795

IUPAC3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1C(Nc2nccc(C(F)(F)F)n2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyWCICTTYFLVYUAC-UHFFFAOYSA-N
MW518.58 g/mol
LogP5.56
Rot. Bonds5

About 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid

3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid (PubChem CID 154015795) has the molecular formula C27H33F3N4O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
PubChem CID154015795
Molecular FormulaC27H33F3N4O3
Molecular Weight518.58 g/mol
Exact Mass518.25
IUPAC Name3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)C1C(Nc2nccc(C(F)(F)F)n2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O
InChIInChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33)
InChIKeyWCICTTYFLVYUAC-UHFFFAOYSA-N
XLogP5.56
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-{2-[4-(5-Trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-butyrylamino}-adamantane-1-carboxylic acid
CID 44420285
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CID 15105583
(R)-3-Cyclobutyl-2-((3S,4S)-3-(3-fluoro-phenyl)-4-{4-[propyl-(4-trifluoromethyl-pyrimidin-2-yl)-amino]-piperidin-1-ylmethyl}-pyrrolidin-1-yl)-propionic acid
CID 44356952
3-(6-Amino-3-pyridinyl)-2-[1-[2-(benzhydrylamino)-2-oxoethyl]imidazol-4-yl]propanoic acid
CID 11612220
Methyl 2-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]-3-phenylpropanoate
CID 44525925
(2R)-2-cyclobutyl-2-[(3S,4S)-3-(3-fluorophenyl)-4-[[4-[propyl-[4-(trifluoromethyl)pyrimidin-2-yl]amino]-1-piperidyl]methyl]pyrrolidin-1-yl]acetic acid
CID 505889
(2S)-1-[5-[4-(phenylcarbamoylamino)phenyl]pyrimidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71535353
methyl (2S)-2-acetamido-3-[1-benzyl-5-[3-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
CID 72723019
methyl (2S)-2-acetamido-3-[1-benzyl-5-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
CID 72723146
methyl (2S)-2-acetamido-3-[1-benzyl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]propanoate
CID 72724246
methyl (2S)-2-acetamido-3-[1-pyrimidin-2-yl-2-(trifluoromethyl)indol-3-yl]propanoate
CID 164678388
(1S,3R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-pyrimidin-4-ylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 10257172

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid (CID 154015795) is 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid is CC(C)(C)C1C(Nc2nccc(C(F)(F)F)n2)C(c2ccccc2)N(C(=O)C2CCCCC2)C1C(=O)O.
What is the InChIKey of 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
The InChIKey is WCICTTYFLVYUAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N4O3/c1-26(2,3)19-20(33-25-31-15-14-18(32-25)27(28,29)30)21(16-10-6-4-7-11-16)34(22(19)24(36)37)23(35)17-12-8-5-9-13-17/h4,6-7,10-11,14-15,17,19-22H,5,8-9,12-13H2,1-3H3,(H,36,37)(H,31,32,33).
What are the key properties of 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid?
3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid has a molecular weight of 518.58 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(cyclohexanecarbonyl)-5-phenyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).