(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

C18H21F3N2O2 — CID 171679564

IUPAC(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C18H21F3N2O2/c1-9-7-13(18(19,20)21)5-6-14(9)23-17(25)15-11-3-4-12(8-11)16(15)22-10(2)24/h5-7,11-12,15-16H,3-4,8H2,1-2H3,(H,22,24)(H,23,25)/t11-,12+,15-,16-/m0/s1
InChIKeyMPDMSEQFGRTQBR-VZAMPYOESA-N
MW354.37 g/mol
LogP3.50
Rot. Bonds3

About (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 171679564) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID171679564
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C18H21F3N2O2/c1-9-7-13(18(19,20)21)5-6-14(9)23-17(25)15-11-3-4-12(8-11)16(15)22-10(2)24/h5-7,11-12,15-16H,3-4,8H2,1-2H3,(H,22,24)(H,23,25)/t11-,12+,15-,16-/m0/s1
InChIKeyMPDMSEQFGRTQBR-VZAMPYOESA-N
XLogP3.50
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530
(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide
CID 171679699
(1S,2R,3R,4S)-3-[(2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124581479
(1S,2S,4S,5S)-N-[3-(trifluoromethyl)phenyl]tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 6922380
(1R,2S,4R,5S)-N-(2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 685768
(1S,2S,3R,4S)-3-[[3-(trifluoromethyl)phenyl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18557826
N-[2-methyl-4-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 58919756
tert-butyl N-[(1S,2R,3S,4R)-3-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 163396096
N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 47079713
5-methyl-2-(tricyclo[3.2.1.02,4]octane-3-carbonylamino)benzoic acid
CID 104539531
(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 171679745

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide (CID 171679564) is (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)N[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is MPDMSEQFGRTQBR-VZAMPYOESA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-9-7-13(18(19,20)21)5-6-14(9)23-17(25)15-11-3-4-12(8-11)16(15)22-10(2)24/h5-7,11-12,15-16H,3-4,8H2,1-2H3,(H,22,24)(H,23,25)/t11-,12+,15-,16-/m0/s1.
What are the key properties of (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 354.37 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 171679564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).