[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid

C30H34F6N2O4 — CID 87795344

IUPAC[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCC(N(C)C(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F6N2O4/c1-18(21-14-22(29(31,32)33)16-23(15-21)30(34,35)36)42-26-12-13-38(17-25(26)19-6-4-3-5-7-19)27(39)20-8-10-24(11-9-20)37(2)28(40)41/h3-7,14-16,18,20,24-26H,8-13,17H2,1-2H3,(H,40,41)/t18-,20?,24?,25?,26+/m1/s1
InChIKeyOQFWYNVGFGLJMA-LZAWCXJCSA-N
MW600.60 g/mol
LogP7.36
Rot. Bonds6

About [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid

[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid (PubChem CID 87795344) has the molecular formula C30H34F6N2O4 and a molecular weight of 600.60 g/mol. Its IUPAC name is [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
PubChem CID87795344
Molecular FormulaC30H34F6N2O4
Molecular Weight600.60 g/mol
Exact Mass600.24
IUPAC Name[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid
SMILESC[C@@H](O[C@H]1CCN(C(=O)C2CCC(N(C)C(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C30H34F6N2O4/c1-18(21-14-22(29(31,32)33)16-23(15-21)30(34,35)36)42-26-12-13-38(17-25(26)19-6-4-3-5-7-19)27(39)20-8-10-24(11-9-20)37(2)28(40)41/h3-7,14-16,18,20,24-26H,8-13,17H2,1-2H3,(H,40,41)/t18-,20?,24?,25?,26+/m1/s1
InChIKeyOQFWYNVGFGLJMA-LZAWCXJCSA-N
XLogP7.36
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.60
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid (CID 87795344) is [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid is C[C@@H](O[C@H]1CCN(C(=O)C2CCC(N(C)C(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is OQFWYNVGFGLJMA-LZAWCXJCSA-N. The full InChI is InChI=1S/C30H34F6N2O4/c1-18(21-14-22(29(31,32)33)16-23(15-21)30(34,35)36)42-26-12-13-38(17-25(26)19-6-4-3-5-7-19)27(39)20-8-10-24(11-9-20)37(2)28(40)41/h3-7,14-16,18,20,24-26H,8-13,17H2,1-2H3,(H,40,41)/t18-,20?,24?,25?,26+/m1/s1.
What are the key properties of [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid?
[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 600.60 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 87795344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).