[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

C18H23F3N2O — CID 120747378

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESN[C@@H]1CN(C(=O)C2CCCC(C(F)(F)F)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)14-8-4-7-13(9-14)17(24)23-10-15(16(22)11-23)12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11,22H2/t13?,14?,15-,16+/m0/s1
InChIKeyIZCSUMOPLWPBTL-SSHXOBKSSA-N
MW340.39 g/mol
LogP3.31
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 120747378) has the molecular formula C18H23F3N2O and a molecular weight of 340.39 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID120747378
Molecular FormulaC18H23F3N2O
Molecular Weight340.39 g/mol
Exact Mass340.18
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
SMILESN[C@@H]1CN(C(=O)C2CCCC(C(F)(F)F)C2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H23F3N2O/c19-18(20,21)14-8-4-7-13(9-14)17(24)23-10-15(16(22)11-23)12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11,22H2/t13?,14?,15-,16+/m0/s1
InChIKeyIZCSUMOPLWPBTL-SSHXOBKSSA-N
XLogP3.31
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-(4-hydroxycyclohexyl)methanone
CID 72875520
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 120746309
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(thian-4-yl)methanone
CID 120750026
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(7-bicyclo[4.1.0]heptanyl)methanone
CID 120750246
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 120747956
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[1-(4-methylbenzoyl)piperidin-3-yl]methanone;hydrochloride
CID 120746950
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(oxolan-2-yl)methanone
CID 120747151
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylsulfonylpiperidin-4-yl)methanone
CID 120748068
1-[4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylpropan-1-one;hydrochloride
CID 120749109
4-[(3S,4R)-3-amino-4-phenylpyrrolidine-1-carbonyl]-1-methylpyrrolidin-2-one;hydrochloride
CID 120746954
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone (CID 120747378) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is N[C@@H]1CN(C(=O)C2CCCC(C(F)(F)F)C2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is IZCSUMOPLWPBTL-SSHXOBKSSA-N. The full InChI is InChI=1S/C18H23F3N2O/c19-18(20,21)14-8-4-7-13(9-14)17(24)23-10-15(16(22)11-23)12-5-2-1-3-6-12/h1-3,5-6,13-16H,4,7-11,22H2/t13?,14?,15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 340.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 120747378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).