(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide

C28H27F7N4O4 — CID 91238159

IUPAC(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)Cc2[nH]c(=O)[nH]c2O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N4O4/c1-14-7-18(29)3-4-19(14)21-13-39(23(40)11-22-24(41)37-26(43)36-22)6-5-20(21)25(42)38(2)12-15-8-16(27(30,31)32)10-17(9-15)28(33,34)35/h3-4,7-10,20-21,41H,5-6,11-13H2,1-2H3,(H2,36,37,43)/t20-,21+/m1/s1
InChIKeyAMKHNWXQWIWCMK-RTWAWAEBSA-N
MW616.53 g/mol
LogP4.73
Rot. Bonds6

About (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide

(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide (PubChem CID 91238159) has the molecular formula C28H27F7N4O4 and a molecular weight of 616.53 g/mol. Its IUPAC name is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide
PubChem CID91238159
Molecular FormulaC28H27F7N4O4
Molecular Weight616.53 g/mol
Exact Mass616.19
IUPAC Name(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide
SMILESCc1cc(F)ccc1[C@@H]1CN(C(=O)Cc2[nH]c(=O)[nH]c2O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F7N4O4/c1-14-7-18(29)3-4-19(14)21-13-39(23(40)11-22-24(41)37-26(43)36-22)6-5-20(21)25(42)38(2)12-15-8-16(27(30,31)32)10-17(9-15)28(33,34)35/h3-4,7-10,20-21,41H,5-6,11-13H2,1-2H3,(H2,36,37,43)/t20-,21+/m1/s1
InChIKeyAMKHNWXQWIWCMK-RTWAWAEBSA-N
XLogP4.73
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.53
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide (CID 91238159) is (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide is Cc1cc(F)ccc1[C@@H]1CN(C(=O)Cc2[nH]c(=O)[nH]c2O)CC[C@H]1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide?
The InChIKey is AMKHNWXQWIWCMK-RTWAWAEBSA-N. The full InChI is InChI=1S/C28H27F7N4O4/c1-14-7-18(29)3-4-19(14)21-13-39(23(40)11-22-24(41)37-26(43)36-22)6-5-20(21)25(42)38(2)12-15-8-16(27(30,31)32)10-17(9-15)28(33,34)35/h3-4,7-10,20-21,41H,5-6,11-13H2,1-2H3,(H2,36,37,43)/t20-,21+/m1/s1.
What are the key properties of (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide?
(3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide has a molecular weight of 616.53 g/mol, XLogP of 4.73, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-1-[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 91238159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).