(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

C16H18F3NO — CID 129376830

IUPAC(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18F3NO/c17-16(18,19)13-5-2-10(3-6-13)9-20-15(21)14-8-11-1-4-12(14)7-11/h2-3,5-6,11-12,14H,1,4,7-9H2,(H,20,21)/t11-,12-,14+/m0/s1
InChIKeyOOZVONGUDRKJRO-SGMGOOAPSA-N
MW297.32 g/mol
LogP3.76
Rot. Bonds3

About (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 129376830) has the molecular formula C16H18F3NO and a molecular weight of 297.32 g/mol. Its IUPAC name is (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID129376830
Molecular FormulaC16H18F3NO
Molecular Weight297.32 g/mol
Exact Mass297.13
IUPAC Name(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C16H18F3NO/c17-16(18,19)13-5-2-10(3-6-13)9-20-15(21)14-8-11-1-4-12(14)7-11/h2-3,5-6,11-12,14H,1,4,7-9H2,(H,20,21)/t11-,12-,14+/m0/s1
InChIKeyOOZVONGUDRKJRO-SGMGOOAPSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 51262006
4-[(bicyclo[2.2.1]heptane-2-carbonylamino)methyl]benzoic acid
CID 43209946
N-[(4-carbamoylphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124918
N-[4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 47124816
(1R,2R,4S)-N-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 94506132
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 76932736
(1R,4S)-N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 165147917
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
1-[(1S,2R,4S)-bicyclo[2.2.1]heptane-2-carbonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 98786326
N-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119275113
(1R,2S,4R)-N-[2-[[(1R,2R,4R)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 98123961
(1S,2S,4S)-N-[2-[[(1S,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]ethyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 124716151

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 129376830) is (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)[C@@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is OOZVONGUDRKJRO-SGMGOOAPSA-N. The full InChI is InChI=1S/C16H18F3NO/c17-16(18,19)13-5-2-10(3-6-13)9-20-15(21)14-8-11-1-4-12(14)7-11/h2-3,5-6,11-12,14H,1,4,7-9H2,(H,20,21)/t11-,12-,14+/m0/s1.
What are the key properties of (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 297.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 129376830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).