ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide

C20H29F4NO — CID 177139380

IUPACethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC.CC.CC1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@H]1C2
InChIInChI=1S/C16H17F4NO.2C2H6/c1-8-9-2-3-10(6-9)14(8)15(22)21-11-4-5-13(17)12(7-11)16(18,19)20;2*1-2/h4-5,7-10,14H,2-3,6H2,1H3,(H,21,22);2*1-2H3/t8?,9-,10?,14?;;/m0../s1
InChIKeyATZZBINWABXMJP-QMSDZFEOSA-N
MW375.45 g/mol
LogP6.52
Rot. Bonds2

About ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide

ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 177139380) has the molecular formula C20H29F4NO and a molecular weight of 375.45 g/mol. Its IUPAC name is ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Nameethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID177139380
Molecular FormulaC20H29F4NO
Molecular Weight375.45 g/mol
Exact Mass375.22
IUPAC Nameethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC.CC.CC1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@H]1C2
InChIInChI=1S/C16H17F4NO.2C2H6/c1-8-9-2-3-10(6-9)14(8)15(22)21-11-4-5-13(17)12(7-11)16(18,19)20;2*1-2/h4-5,7-10,14H,2-3,6H2,1H3,(H,21,22);2*1-2H3/t8?,9-,10?,14?;;/m0../s1
InChIKeyATZZBINWABXMJP-QMSDZFEOSA-N
XLogP6.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropanecarboxamide
CID 47081962
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-methylpyrrolidine-3-carboxamide
CID 79388149
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylpyrrolidine-2-carboxamide
CID 102779041
(1S,2S,3R,4S)-3-[(3-fluoro-4-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557724
3-amino-N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119709839
methyl 2-[4-fluoro-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112616812
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 52774182
1-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylurea
CID 47456942
N-(3-cyano-4-fluorophenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103760902
N-(3-acetamido-4-fluorophenyl)-3-aminobicyclo[2.2.1]heptane-2-carboxamide
CID 119702825

Frequently Asked Questions

What is the IUPAC name of ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide (CID 177139380) is ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide is CC.CC.CC1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)C2CC[C@H]1C2.
What is the InChIKey of ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ATZZBINWABXMJP-QMSDZFEOSA-N. The full InChI is InChI=1S/C16H17F4NO.2C2H6/c1-8-9-2-3-10(6-9)14(8)15(22)21-11-4-5-13(17)12(7-11)16(18,19)20;2*1-2/h4-5,7-10,14H,2-3,6H2,1H3,(H,21,22);2*1-2H3/t8?,9-,10?,14?;;/m0../s1.
What are the key properties of ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide?
ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 6.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4S)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-methylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 177139380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).