3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

C25H31F3N4O4 — CID 154015803

IUPAC3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(NC2C(c3ccccc3)N(C(=O)OC(C)C)C(C(=O)O)C2C(C)(C)C)n1
InChIInChI=1S/C25H31F3N4O4/c1-13(2)36-23(35)32-19(15-10-8-7-9-11-15)18(17(24(4,5)6)20(32)21(33)34)31-22-29-14(3)12-16(30-22)25(26,27)28/h7-13,17-20H,1-6H3,(H,33,34)(H,29,30,31)
InChIKeyLHCNGXOQEBCQEL-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.30
Rot. Bonds5

About 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid

3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 154015803) has the molecular formula C25H31F3N4O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID154015803
Molecular FormulaC25H31F3N4O4
Molecular Weight508.54 g/mol
Exact Mass508.23
IUPAC Name3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nc(NC2C(c3ccccc3)N(C(=O)OC(C)C)C(C(=O)O)C2C(C)(C)C)n1
InChIInChI=1S/C25H31F3N4O4/c1-13(2)36-23(35)32-19(15-10-8-7-9-11-15)18(17(24(4,5)6)20(32)21(33)34)31-22-29-14(3)12-16(30-22)25(26,27)28/h7-13,17-20H,1-6H3,(H,33,34)(H,29,30,31)
InChIKeyLHCNGXOQEBCQEL-UHFFFAOYSA-N
XLogP5.30
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5R)-3-tert-butyl-4-[(4-chloro-2-methoxyphenyl)methylamino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140858468
(2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858880
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
3-tert-butyl-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenyl-1-(spiro[2.5]octane-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 154015822
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenyl-1-[(2R)-2-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 153327671
(2S,3S,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-1-propan-2-yloxycarbonyl-5-(2-propan-2-ylphenyl)pyrrolidine-2-carboxylic acid
CID 140859070
(2R,3R,4R,5R)-3-tert-butyl-1-[(2S)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858829
ethyl (2R,3R,4R,5R)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[6-methyl-4-(trifluoromethyl)-2-pyridinyl]amino]-5-phenylpyrrolidine-2-carboxylate
CID 140858241
(2S,3S,4S,5S)-3-tert-butyl-1-(cyclohexanecarbonyl)-4-[[3-methoxy-6-(trifluoromethyl)-2-pyridinyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858435
(2S,3R,4R,5S)-3-tert-butyl-1-[(2R)-2-methoxy-2-phenylacetyl]-4-[[2-methoxy-5-(trifluoromethyl)phenyl]methylamino]-5-phenylpyrrolidine-2-carboxylic acid
CID 140858059
2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-[[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]methoxy]-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857910
(2S,3S,4S,5S)-5-[2-(azetidin-1-yl)-3-pyridinyl]-3-tert-butyl-4-[(5-tert-butyl-2-methoxyphenyl)methylamino]-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid
CID 140857964

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid (CID 154015803) is 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is Cc1cc(C(F)(F)F)nc(NC2C(c3ccccc3)N(C(=O)OC(C)C)C(C(=O)O)C2C(C)(C)C)n1.
What is the InChIKey of 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is LHCNGXOQEBCQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O4/c1-13(2)36-23(35)32-19(15-10-8-7-9-11-15)18(17(24(4,5)6)20(32)21(33)34)31-22-29-14(3)12-16(30-22)25(26,27)28/h7-13,17-20H,1-6H3,(H,33,34)(H,29,30,31).
What are the key properties of 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid?
3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 508.54 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-[[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]amino]-5-phenyl-1-propan-2-yloxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 154015803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).