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

C37H45F6N5O4 — CID 90148558

IUPAC2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic 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)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C37H45F6N5O4/c1-4-30-16-32(17-31(5-2)48(30)35(51)52-22-24-8-6-23(7-9-24)14-33(49)50)47(34-44-18-27(19-45-34)26-10-11-46(3)21-26)20-25-12-28(36(38,39)40)15-29(13-25)37(41,42)43/h10-13,15,18-19,21,23-24,30-32H,4-9,14,16-17,20,22H2,1-3H3,(H,49,50)/t23?,24?,30-,31+,32?
InChIKeyXGKVVSSKTHAASJ-GMLAYFACSA-N
MW737.79 g/mol
LogP8.97
Rot. Bonds11

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

2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid (PubChem CID 90148558) has the molecular formula C37H45F6N5O4 and a molecular weight of 737.79 g/mol. Its IUPAC name is 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid
PubChem CID90148558
Molecular FormulaC37H45F6N5O4
Molecular Weight737.79 g/mol
Exact Mass737.34
IUPAC Name2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic 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)OCC1CCC(CC(=O)O)CC1
InChIInChI=1S/C37H45F6N5O4/c1-4-30-16-32(17-31(5-2)48(30)35(51)52-22-24-8-6-23(7-9-24)14-33(49)50)47(34-44-18-27(19-45-34)26-10-11-46(3)21-26)20-25-12-28(36(38,39)40)15-29(13-25)37(41,42)43/h10-13,15,18-19,21,23-24,30-32H,4-9,14,16-17,20,22H2,1-3H3,(H,49,50)/t23?,24?,30-,31+,32?
InChIKeyXGKVVSSKTHAASJ-GMLAYFACSA-N
XLogP8.97
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.79
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid (CID 90148558) is 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic 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)OCC1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
The InChIKey is XGKVVSSKTHAASJ-GMLAYFACSA-N. The full InChI is InChI=1S/C37H45F6N5O4/c1-4-30-16-32(17-31(5-2)48(30)35(51)52-22-24-8-6-23(7-9-24)14-33(49)50)47(34-44-18-27(19-45-34)26-10-11-46(3)21-26)20-25-12-28(36(38,39)40)15-29(13-25)37(41,42)43/h10-13,15,18-19,21,23-24,30-32H,4-9,14,16-17,20,22H2,1-3H3,(H,49,50)/t23?,24?,30-,31+,32?.
What are the key properties of 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid?
2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid has a molecular weight of 737.79 g/mol, XLogP of 8.97, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrrol-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxymethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 90148558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).