cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide

C15H17F4NO2 — CID 91760919

IUPACcis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C15H17F4NO2/c16-13-7-11(15(17,18)19)5-4-10(13)8-20-14(22)9-2-1-3-12(21)6-9/h4-5,7,9,12,21H,1-3,6,8H2,(H,20,22)/t9-,12+/m0/s1
InChIKeyRXMGYJJEGDMBJA-JOYOIKCWSA-N
MW319.30 g/mol
LogP3.01
Rot. Bonds3

About cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide

cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide (PubChem CID 91760919) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide
PubChem CID91760919
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Namecis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1F)[C@H]1CCC[C@@H](O)C1
InChIInChI=1S/C15H17F4NO2/c16-13-7-11(15(17,18)19)5-4-10(13)8-20-14(22)9-2-1-3-12(21)6-9/h4-5,7,9,12,21H,1-3,6,8H2,(H,20,22)/t9-,12+/m0/s1
InChIKeyRXMGYJJEGDMBJA-JOYOIKCWSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Difluoro-N-((1S)-3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 9814730
N-[(4-fluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030102
2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 38030074
N-benzyl-2,2-difluoro-3-hydroxy-5-phenylpentanamide
CID 17761922
(S)-4,4-difluoro-N-(3-hydroxy-1-phenylpropyl)cyclohexanecarboxamide
CID 18758299
N-[(3,5-difluorophenyl)methyl]-2-[(1S,4S,5S)-4-(hydroxymethyl)-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetamide
CID 38030201
trans-N-benzyl-N-(2-cyclohex-1-en-1-ylethyl)-3-hydroxycyclohexanecarboxamide
CID 91763680
cis-N-[3-(2-fluorophenyl)propyl]-3-hydroxycyclohexanecarboxamide
CID 91772167
(1R,3S)-3-({4-[4-(trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)cyclohexanol
CID 91775741
cis-N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-3-hydroxycyclohexanecarboxamide
CID 91786829
trans-N-[1-(2,5-difluorophenyl)cyclopropyl]-3-hydroxycyclohexanecarboxamide
CID 91788538
trans-3-({4-[4-(Trifluoromethyl)benzyl]piperazin-1-yl}carbonyl)cyclohexanol
CID 91793666

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide (CID 91760919) is cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1F)[C@H]1CCC[C@@H](O)C1.
What is the InChIKey of cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide?
The InChIKey is RXMGYJJEGDMBJA-JOYOIKCWSA-N. The full InChI is InChI=1S/C15H17F4NO2/c16-13-7-11(15(17,18)19)5-4-10(13)8-20-14(22)9-2-1-3-12(21)6-9/h4-5,7,9,12,21H,1-3,6,8H2,(H,20,22)/t9-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide?
cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide has a molecular weight of 319.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-hydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 91760919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).