methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate

C31H28F7N3O4 — CID 87762500

IUPACmethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)nc1
InChIInChI=1S/C31H28F7N3O4/c1-17-10-22(32)5-6-23(17)25-16-41(28(43)26-7-4-19(14-39-26)29(44)45-3)9-8-24(25)27(42)40(2)15-18-11-20(30(33,34)35)13-21(12-18)31(36,37)38/h4-7,10-14,24-25H,8-9,15-16H2,1-3H3
InChIKeyBDDJEXPEESLBGC-UHFFFAOYSA-N
MW639.57 g/mol
LogP6.26
Rot. Bonds6

About methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate

methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate (PubChem CID 87762500) has the molecular formula C31H28F7N3O4 and a molecular weight of 639.57 g/mol. Its IUPAC name is methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate
PubChem CID87762500
Molecular FormulaC31H28F7N3O4
Molecular Weight639.57 g/mol
Exact Mass639.20
IUPAC Namemethyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)nc1
InChIInChI=1S/C31H28F7N3O4/c1-17-10-22(32)5-6-23(17)25-16-41(28(43)26-7-4-19(14-39-26)29(44)45-3)9-8-24(25)27(42)40(2)15-18-11-20(30(33,34)35)13-21(12-18)31(36,37)38/h4-7,10-14,24-25H,8-9,15-16H2,1-3H3
InChIKeyBDDJEXPEESLBGC-UHFFFAOYSA-N
XLogP6.26
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate (CID 87762500) is methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)N2CCC(C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(c3ccc(F)cc3C)C2)nc1.
What is the InChIKey of methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
The InChIKey is BDDJEXPEESLBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F7N3O4/c1-17-10-22(32)5-6-23(17)25-16-41(28(43)26-7-4-19(14-39-26)29(44)45-3)9-8-24(25)27(42)40(2)15-18-11-20(30(33,34)35)13-21(12-18)31(36,37)38/h4-7,10-14,24-25H,8-9,15-16H2,1-3H3.
What are the key properties of methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate?
methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate has a molecular weight of 639.57 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyridine-3-carboxylate is sourced from PubChem (CID 87762500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).