(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

C32H36F6N6O4 — CID 74832045

IUPAC(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C32H36F6N6O4/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3
InChIKeyNXFSLISZKFTZTN-UHFFFAOYSA-N
MW682.67 g/mol
LogP6.64
Rot. Bonds8

About (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate

(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (PubChem CID 74832045) has the molecular formula C32H36F6N6O4 and a molecular weight of 682.67 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
PubChem CID74832045
Molecular FormulaC32H36F6N6O4
Molecular Weight682.67 g/mol
Exact Mass682.27
IUPAC Name(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C32H36F6N6O4/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3
InChIKeyNXFSLISZKFTZTN-UHFFFAOYSA-N
XLogP6.64
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.67
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate with MolForge

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Related Compounds

CETP inhibitor
CID 57686716
[(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidin-1-yl]-cyclohexylmethanone
CID 42634256
(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42634257
2-methylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634258
2,2-dimethylpropyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634259
oxan-4-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634586
oxan-4-ylmethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634588
(2R,4S)-4-{(3,5-Bis-trifluoromethyl-benzyl)-[5-(1-methyl-1H-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid 3-methyl-oxetan-3-ylmethyl ester
CID 42634951
pentan-3-yl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634952
2,2,2-trifluoroethyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634953
cyclopentyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42634954
(3-ethyloxetan-3-yl)methyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 42635129

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate (CID 74832045) is (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CN1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
The InChIKey is NXFSLISZKFTZTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F6N6O4/c1-4-25-12-26(18-44(25)30(46)48-27-7-5-20(6-8-27)28(45)47-3)43(29-39-13-21(14-40-29)22-15-41-42(2)17-22)16-19-9-23(31(33,34)35)11-24(10-19)32(36,37)38/h9-11,13-15,17,20,25-27H,4-8,12,16,18H2,1-3H3.
What are the key properties of (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate?
(4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate has a molecular weight of 682.67 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) 4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 74832045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).