[5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate

C30H28F7N5O4 — CID 90919879

About [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate

[5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate (PubChem CID 90919879) has the molecular formula C30H28F7N5O4 and a molecular weight of 655.57 g/mol. Its IUPAC name is [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate
• PubChem CID: 90919879
• Molecular Formula: C30H28F7N5O4
• Molecular Weight: 655.57 g/mol
• Exact Mass: 655.20
• IUPAC Name: [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate
• SMILES: CNC(=O)Oc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)cn1
• InChI: InChI=1S/C30H28F7N5O4/c1-16-8-21(31)4-5-22(16)24-15-42(25(43)18-12-39-27(40-13-18)46-28(45)38-2)7-6-23(24)26(44)41(3)14-17-9-19(29(32,33)34)11-20(10-17)30(35,36)37/h4-5,8-13,23-24H,6-7,14-15H2,1-3H3,(H,38,45)/t23-,24+/m1/s1
• InChIKey: VMUZPHTVLZUHPL-RPWUZVMVSA-N
• XLogP: 5.58
• TPSA: 104.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.57
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate?

The IUPAC name of [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate (CID 90919879) is [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate.

What is the SMILES notation for [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate?

The canonical SMILES for [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate is CNC(=O)Oc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)cn1.

What is the InChIKey of [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate?

The InChIKey is VMUZPHTVLZUHPL-RPWUZVMVSA-N. The full InChI is InChI=1S/C30H28F7N5O4/c1-16-8-21(31)4-5-22(16)24-15-42(25(43)18-12-39-27(40-13-18)46-28(45)38-2)7-6-23(24)26(44)41(3)14-17-9-19(29(32,33)34)11-20(10-17)30(35,36)37/h4-5,8-13,23-24H,6-7,14-15H2,1-3H3,(H,38,45)/t23-,24+/m1/s1.

What are the key properties of [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate?

[5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate has a molecular weight of 655.57 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[(3R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperidine-1-carbonyl]pyrimidin-2-yl] N-methylcarbamate is sourced from PubChem (CID 90919879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).