2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid

C40H47F6N5O4 — CID 42602274

IUPAC2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](Cc2ccccc2)N1C(=O)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C40H47F6N5O4/c1-2-32-21-33(22-34(18-26-6-4-3-5-7-26)51(32)37(54)29-10-8-27(9-11-29)19-36(52)53)50(38-47-23-35(24-48-38)49-12-14-55-15-13-49)25-28-16-30(39(41,42)43)20-31(17-28)40(44,45)46/h3-7,16-17,20,23-24,27,29,32-34H,2,8-15,18-19,21-22,25H2,1H3,(H,52,53)/t27?,29?,32-,33+,34+/m1/s1
InChIKeyCFIMLDFGLJKOGH-RAXIANOQSA-N
MW775.84 g/mol
LogP8.02
Rot. Bonds11

About 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid

2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid (PubChem CID 42602274) has the molecular formula C40H47F6N5O4 and a molecular weight of 775.84 g/mol. Its IUPAC name is 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid
PubChem CID42602274
Molecular FormulaC40H47F6N5O4
Molecular Weight775.84 g/mol
Exact Mass775.35
IUPAC Name2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid
SMILESCC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](Cc2ccccc2)N1C(=O)C1CCC(CC(=O)O)CC1
InChIInChI=1S/C40H47F6N5O4/c1-2-32-21-33(22-34(18-26-6-4-3-5-7-26)51(32)37(54)29-10-8-27(9-11-29)19-36(52)53)50(38-47-23-35(24-48-38)49-12-14-55-15-13-49)25-28-16-30(39(41,42)43)20-31(17-28)40(44,45)46/h3-7,16-17,20,23-24,27,29,32-34H,2,8-15,18-19,21-22,25H2,1H3,(H,52,53)/t27?,29?,32-,33+,34+/m1/s1
InChIKeyCFIMLDFGLJKOGH-RAXIANOQSA-N
XLogP8.02
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.84
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid (CID 42602274) is 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid is CC[C@@H]1C[C@H](N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CCOCC3)cn2)C[C@H](Cc2ccccc2)N1C(=O)C1CCC(CC(=O)O)CC1.
What is the InChIKey of 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid?
The InChIKey is CFIMLDFGLJKOGH-RAXIANOQSA-N. The full InChI is InChI=1S/C40H47F6N5O4/c1-2-32-21-33(22-34(18-26-6-4-3-5-7-26)51(32)37(54)29-10-8-27(9-11-29)19-36(52)53)50(38-47-23-35(24-48-38)49-12-14-55-15-13-49)25-28-16-30(39(41,42)43)20-31(17-28)40(44,45)46/h3-7,16-17,20,23-24,27,29,32-34H,2,8-15,18-19,21-22,25H2,1H3,(H,52,53)/t27?,29?,32-,33+,34+/m1/s1.
What are the key properties of 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid?
2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid has a molecular weight of 775.84 g/mol, XLogP of 8.02, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid is sourced from PubChem (CID 42602274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).