(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide

C26H30F6N2O — CID 87889049

IUPAC(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(CN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N2O/c1-17(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)23(35)33-24(20-7-5-4-6-8-20)11-9-18(10-12-24)16-34(2)3/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,33,35)/t17-,18?,24?/m0/s1
InChIKeyCMUPQWURZGQJOZ-JPEQQQOWSA-N
MW500.53 g/mol
LogP6.59
Rot. Bonds6

About (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide

(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide (PubChem CID 87889049) has the molecular formula C26H30F6N2O and a molecular weight of 500.53 g/mol. Its IUPAC name is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
PubChem CID87889049
Molecular FormulaC26H30F6N2O
Molecular Weight500.53 g/mol
Exact Mass500.23
IUPAC Name(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide
SMILESC[C@H](C(=O)NC1(c2ccccc2)CCC(CN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C26H30F6N2O/c1-17(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)23(35)33-24(20-7-5-4-6-8-20)11-9-18(10-12-24)16-34(2)3/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,33,35)/t17-,18?,24?/m0/s1
InChIKeyCMUPQWURZGQJOZ-JPEQQQOWSA-N
XLogP6.59
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide (CID 87889049) is (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide is C[C@H](C(=O)NC1(c2ccccc2)CCC(CN(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide?
The InChIKey is CMUPQWURZGQJOZ-JPEQQQOWSA-N. The full InChI is InChI=1S/C26H30F6N2O/c1-17(19-13-21(25(27,28)29)15-22(14-19)26(30,31)32)23(35)33-24(20-7-5-4-6-8-20)11-9-18(10-12-24)16-34(2)3/h4-8,13-15,17-18H,9-12,16H2,1-3H3,(H,33,35)/t17-,18?,24?/m0/s1.
What are the key properties of (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide?
(2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide has a molecular weight of 500.53 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[(dimethylamino)methyl]-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 87889049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).