N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid

C17H21ClF3NO3 — CID 158533764

IUPACN-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClNO.C2HF3O2/c1-11(12-7-9-14(16)10-8-12)17-15(18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H,17,18);(H,6,7)/t11-;/m0./s1
InChIKeyWBGBBCFTJYWNKD-MERQFXBCSA-N
MW379.81 g/mol
LogP4.73
Rot. Bonds3

About N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid

N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid (PubChem CID 158533764) has the molecular formula C17H21ClF3NO3 and a molecular weight of 379.81 g/mol. Its IUPAC name is N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
PubChem CID158533764
Molecular FormulaC17H21ClF3NO3
Molecular Weight379.81 g/mol
Exact Mass379.12
IUPAC NameN-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H20ClNO.C2HF3O2/c1-11(12-7-9-14(16)10-8-12)17-15(18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H,17,18);(H,6,7)/t11-;/m0./s1
InChIKeyWBGBBCFTJYWNKD-MERQFXBCSA-N
XLogP4.73
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(4-fluorophenyl)ethyl]cyclohexanecarboxamide
CID 46763137
(3S)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139439
(3R)-N-[1-(4-chlorophenyl)ethyl]piperidine-3-carboxamide
CID 81139607
N-[1-[4-(2-methylpropyl)phenyl]ethyl]cyclopentanecarboxamide
CID 112791720
N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]cyclohexanecarboxamide
CID 42951882
N-[(1S)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81354766
N-[(1R)-1-(4-chlorophenyl)ethyl]bicyclo[3.1.0]hexane-3-carboxamide
CID 81355346
(3S)-3-(4-chlorophenyl)-3-(cyclohexanecarbonylamino)propanoic acid
CID 718076
N-[1-[4-(hydroxycarbamoyl)phenyl]ethyl]cycloheptanecarboxamide
CID 58417527
N-[(1S)-1-(4-phenylphenyl)ethyl]cyclobutanecarboxamide
CID 25381115
N-[(1S)-1-(4-chlorophenyl)ethyl]pyrrolidine-3-carboxamide
CID 81354643
N-[(1S)-1-(4-bromophenyl)ethyl]cyclobutanecarboxamide
CID 800129

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid (CID 158533764) is N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid is C[C@H](NC(=O)C1CCCCC1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is WBGBBCFTJYWNKD-MERQFXBCSA-N. The full InChI is InChI=1S/C15H20ClNO.C2HF3O2/c1-11(12-7-9-14(16)10-8-12)17-15(18)13-5-3-2-4-6-13;3-2(4,5)1(6)7/h7-11,13H,2-6H2,1H3,(H,17,18);(H,6,7)/t11-;/m0./s1.
What are the key properties of N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid?
N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 379.81 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-chlorophenyl)ethyl]cyclohexanecarboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158533764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).