4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C35H41F6N5O4 — CID 88529789

IUPAC4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C35H41F6N5O4/c1-4-27-15-29(16-28(5-2)46(27)33(49)50-30-8-6-22(7-9-30)31(47)48)45(32-42-17-24(18-43-32)23-10-11-44(3)20-23)19-21-12-25(34(36,37)38)14-26(13-21)35(39,40)41/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,47,48)/t22?,27-,28+,29?,30?
InChIKeySNDJRCMAFVYUMZ-MTXJXGNMSA-N
MW709.73 g/mol
LogP8.33
Rot. Bonds9

About 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 88529789) has the molecular formula C35H41F6N5O4 and a molecular weight of 709.73 g/mol. Its IUPAC name is 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID88529789
Molecular FormulaC35H41F6N5O4
Molecular Weight709.73 g/mol
Exact Mass709.31
IUPAC Name4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C35H41F6N5O4/c1-4-27-15-29(16-28(5-2)46(27)33(49)50-30-8-6-22(7-9-30)31(47)48)45(32-42-17-24(18-43-32)23-10-11-44(3)20-23)19-21-12-25(34(36,37)38)14-26(13-21)35(39,40)41/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,47,48)/t22?,27-,28+,29?,30?
InChIKeySNDJRCMAFVYUMZ-MTXJXGNMSA-N
XLogP8.33
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.73
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 88529789) is 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3ccn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is SNDJRCMAFVYUMZ-MTXJXGNMSA-N. The full InChI is InChI=1S/C35H41F6N5O4/c1-4-27-15-29(16-28(5-2)46(27)33(49)50-30-8-6-22(7-9-30)31(47)48)45(32-42-17-24(18-43-32)23-10-11-44(3)20-23)19-21-12-25(34(36,37)38)14-26(13-21)35(39,40)41/h10-14,17-18,20,22,27-30H,4-9,15-16,19H2,1-3H3,(H,47,48)/t22?,27-,28+,29?,30?.
What are the key properties of 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 709.73 g/mol, XLogP of 8.33, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 88529789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).