(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride

C20H26ClF3N4O — CID 120935348

IUPAC(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(CCN(CC(F)(F)F)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C20H25F3N4O.ClH/c1-14-3-5-15(6-4-14)7-8-27(13-20(21,22)23)19(28)18-11-24-10-17(18)16-9-25-26(2)12-16;/h3-6,9,12,17-18,24H,7-8,10-11,13H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyPANUHQCNIBYGKK-URBRKQAFSA-N
MW430.90 g/mol
LogP3.09
Rot. Bonds6

About (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120935348) has the molecular formula C20H26ClF3N4O and a molecular weight of 430.90 g/mol. Its IUPAC name is (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120935348
Molecular FormulaC20H26ClF3N4O
Molecular Weight430.90 g/mol
Exact Mass430.17
IUPAC Name(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCc1ccc(CCN(CC(F)(F)F)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl
InChIInChI=1S/C20H25F3N4O.ClH/c1-14-3-5-15(6-4-14)7-8-27(13-20(21,22)23)19(28)18-11-24-10-17(18)16-9-25-26(2)12-16;/h3-6,9,12,17-18,24H,7-8,10-11,13H2,1-2H3;1H/t17-,18+;/m1./s1
InChIKeyPANUHQCNIBYGKK-URBRKQAFSA-N
XLogP3.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-methyl-N-(4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921655
(3R,4S)-N,N-dibenzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120916882
(3R,4S)-N-[(4-ethylphenyl)methyl]-N-methyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918369
(3R,4S)-N-cyclopropyl-N-[(4-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919863
(3R,4S)-N-benzyl-N-(2,2-difluoroethyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120935641
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120925138
(3R,4S)-N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917370
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120942946
(3R,4S)-N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;dihydrochloride
CID 120939758
(3R,4S)-N-(cyclohexylmethyl)-4-(1-methylpyrazol-4-yl)-N-propylpyrrolidine-3-carboxamide;hydrochloride
CID 120927479
(3R,4S)-N-ethyl-N-[(2-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120924085
(3R,4S)-N-benzyl-N-[(2-fluorophenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925139

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride (CID 120935348) is (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride is Cc1ccc(CCN(CC(F)(F)F)C(=O)[C@H]2CNC[C@@H]2c2cnn(C)c2)cc1.Cl.
What is the InChIKey of (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is PANUHQCNIBYGKK-URBRKQAFSA-N. The full InChI is InChI=1S/C20H25F3N4O.ClH/c1-14-3-5-15(6-4-14)7-8-27(13-20(21,22)23)19(28)18-11-24-10-17(18)16-9-25-26(2)12-16;/h3-6,9,12,17-18,24H,7-8,10-11,13H2,1-2H3;1H/t17-,18+;/m1./s1.
What are the key properties of (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 430.90 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-(4-methylphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120935348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).