(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

C17H22ClF3N2O — CID 120930637

IUPAC(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1C1(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)CC1.Cl
InChIInChI=1S/C17H21F3N2O.ClH/c1-11-4-2-3-5-13(11)16(6-7-16)10-22-15(23)12-8-21-9-14(12)17(18,19)20;/h2-5,12,14,21H,6-10H2,1H3,(H,22,23);1H/t12-,14-;/m1./s1
InChIKeyDKQQCTSWBHLWNO-QMDUSEKHSA-N
MW362.82 g/mol
LogP2.96
Rot. Bonds4

About (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride

(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120930637) has the molecular formula C17H22ClF3N2O and a molecular weight of 362.82 g/mol. Its IUPAC name is (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120930637
Molecular FormulaC17H22ClF3N2O
Molecular Weight362.82 g/mol
Exact Mass362.14
IUPAC Name(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccccc1C1(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)CC1.Cl
InChIInChI=1S/C17H21F3N2O.ClH/c1-11-4-2-3-5-13(11)16(6-7-16)10-22-15(23)12-8-21-9-14(12)17(18,19)20;/h2-5,12,14,21H,6-10H2,1H3,(H,22,23);1H/t12-,14-;/m1./s1
InChIKeyDKQQCTSWBHLWNO-QMDUSEKHSA-N
XLogP2.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride with MolForge

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Related Compounds

4-hydroxy-N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119770261
N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119315824
2-amino-N-[[1-(2-methylphenyl)cyclopropyl]methyl]acetamide;hydrochloride
CID 119315817
trans-(1R,2R)-2-methyl-N-[3-[[1-(2-methylphenyl)cyclopropyl]methylamino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 95281523
N-[[1-(2-methylphenyl)cyclohexyl]methyl]morpholine-2-carboxamide
CID 119767062
1-hydroxy-N-[[1-(2-methylphenyl)cyclopropyl]methyl]cyclopentane-1-carboxamide
CID 110922755
2-methyl-N-[[4-(2-methylphenyl)oxan-4-yl]methyl]oxane-3-carboxamide
CID 129000644
(3S,4S)-N-[[2-(ethoxymethyl)phenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923563
1-amino-N-[[1-(2-methylphenyl)cyclopropyl]methyl]cyclohexane-1-carboxamide
CID 119315839
N-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-piperidin-4-ylbutanamide
CID 119770278
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 110928186
2-[[1-(2-methylphenyl)cyclopropyl]methylcarbamoylamino]propanediamide
CID 52910224

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120930637) is (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccccc1C1(CNC(=O)[C@@H]2CNC[C@H]2C(F)(F)F)CC1.Cl.
What is the InChIKey of (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is DKQQCTSWBHLWNO-QMDUSEKHSA-N. The full InChI is InChI=1S/C17H21F3N2O.ClH/c1-11-4-2-3-5-13(11)16(6-7-16)10-22-15(23)12-8-21-9-14(12)17(18,19)20;/h2-5,12,14,21H,6-10H2,1H3,(H,22,23);1H/t12-,14-;/m1./s1.
What are the key properties of (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 362.82 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[1-(2-methylphenyl)cyclopropyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120930637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).