methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate

C31H34F7N3O3 — CID 135353835

About methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate

methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 135353835) has the molecular formula C31H34F7N3O3 and a molecular weight of 629.62 g/mol. Its IUPAC name is methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate
• PubChem CID: 135353835
• Molecular Formula: C31H34F7N3O3
• Molecular Weight: 629.62 g/mol
• Exact Mass: 629.25
• IUPAC Name: methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate
• SMILES: COC(=O)C12CC(CN3CCN(C(=O)N(C)[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4C)C3)(C1)C2
• InChI: InChI=1S/C31H34F7N3O3/c1-18-9-23(32)5-6-24(18)25-13-40(17-28-14-29(15-28,16-28)26(42)44-4)7-8-41(25)27(43)39(3)19(2)20-10-21(30(33,34)35)12-22(11-20)31(36,37)38/h5-6,9-12,19,25H,7-8,13-17H2,1-4H3/t19-,25-,28?,29?/m1/s1
• InChIKey: DEHVNHJUYMAAEL-RVXWRZMISA-N
• XLogP: 6.99
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.62
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate?

The IUPAC name of methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate (CID 135353835) is methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate.

What is the SMILES notation for methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate?

The canonical SMILES for methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(CN3CCN(C(=O)N(C)[C@H](C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4C)C3)(C1)C2.

What is the InChIKey of methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate?

The InChIKey is DEHVNHJUYMAAEL-RVXWRZMISA-N. The full InChI is InChI=1S/C31H34F7N3O3/c1-18-9-23(32)5-6-24(18)25-13-40(17-28-14-29(15-28,16-28)26(42)44-4)7-8-41(25)27(43)39(3)19(2)20-10-21(30(33,34)35)12-22(11-20)31(36,37)38/h5-6,9-12,19,25H,7-8,13-17H2,1-4H3/t19-,25-,28?,29?/m1/s1.

What are the key properties of methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate?

methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 629.62 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[(3S)-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 135353835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).