N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

C23H21ClF3NO3 — CID 142763691

IUPACN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H21ClF3NO3/c24-18-4-1-3-16(13-18)10-12-22(30)11-2-5-19(15-22)28-21(29)14-17-6-8-20(9-7-17)31-23(25,26)27/h1,3-4,6-9,13,19,30H,2,5,11,14-15H2,(H,28,29)/t19-,22+/m0/s1
InChIKeyBBCWJPCTDFUKAI-SIKLNZKXSA-N
MW451.87 g/mol
LogP4.62
Rot. Bonds4

About N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (PubChem CID 142763691) has the molecular formula C23H21ClF3NO3 and a molecular weight of 451.87 g/mol. Its IUPAC name is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
PubChem CID142763691
Molecular FormulaC23H21ClF3NO3
Molecular Weight451.87 g/mol
Exact Mass451.12
IUPAC NameN-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
SMILESO=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C23H21ClF3NO3/c24-18-4-1-3-16(13-18)10-12-22(30)11-2-5-19(15-22)28-21(29)14-17-6-8-20(9-7-17)31-23(25,26)27/h1,3-4,6-9,13,19,30H,2,5,11,14-15H2,(H,28,29)/t19-,22+/m0/s1
InChIKeyBBCWJPCTDFUKAI-SIKLNZKXSA-N
XLogP4.62
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.87
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
CID 66869398
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
N-[(1R,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]acetamide
CID 25257609
N-(4-hydroxy-4-phenylcyclohexyl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 154861590
methyl N-[4-[2-(3-chlorophenyl)ethynyl]-4-hydroxycyclohexyl]carbamate
CID 11961000
N-[1-(3-chlorophenyl)ethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 46490982
N-[(1-hydroxycyclopentyl)methyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 111331191

Frequently Asked Questions

What is the IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide (CID 142763691) is N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is O=C(Cc1ccc(OC(F)(F)F)cc1)N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1.
What is the InChIKey of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is BBCWJPCTDFUKAI-SIKLNZKXSA-N. The full InChI is InChI=1S/C23H21ClF3NO3/c24-18-4-1-3-16(13-18)10-12-22(30)11-2-5-19(15-22)28-21(29)14-17-6-8-20(9-7-17)31-23(25,26)27/h1,3-4,6-9,13,19,30H,2,5,11,14-15H2,(H,28,29)/t19-,22+/m0/s1.
What are the key properties of N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide?
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 451.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 142763691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).