(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

C16H17ClF4N4O — CID 120921572

IUPAC(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C16H16F4N4O.ClH/c1-24-8-9(5-22-24)11-6-21-7-12(11)15(25)23-14-4-10(16(18,19)20)2-3-13(14)17;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,25);1H/t11-,12+;/m1./s1
InChIKeyXAZFJPYKVVJDPJ-LYCTWNKOSA-N
MW392.78 g/mol
LogP2.94
Rot. Bonds3

About (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride

(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120921572) has the molecular formula C16H17ClF4N4O and a molecular weight of 392.78 g/mol. Its IUPAC name is (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120921572
Molecular FormulaC16H17ClF4N4O
Molecular Weight392.78 g/mol
Exact Mass392.10
IUPAC Name(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1
InChIInChI=1S/C16H16F4N4O.ClH/c1-24-8-9(5-22-24)11-6-21-7-12(11)15(25)23-14-4-10(16(18,19)20)2-3-13(14)17;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,25);1H/t11-,12+;/m1./s1
InChIKeyXAZFJPYKVVJDPJ-LYCTWNKOSA-N
XLogP2.94
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.78
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
(3R,4S)-N-[2-acetamido-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120921796
(3R,4S)-N-(2-fluoro-4-methylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917667
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-N-(2-acetamido-5-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928693
(3R,4S)-N-[2-(4-chlorophenyl)-2-methylpropyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120926248
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120920283
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 120917621
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
CID 120918995
(3R,4S)-N-[(4-fluoro-3-methylphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120920516
(3R,4S)-N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922771

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride (CID 120921572) is (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2cc(C(F)(F)F)ccc2F)cn1.
What is the InChIKey of (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is XAZFJPYKVVJDPJ-LYCTWNKOSA-N. The full InChI is InChI=1S/C16H16F4N4O.ClH/c1-24-8-9(5-22-24)11-6-21-7-12(11)15(25)23-14-4-10(16(18,19)20)2-3-13(14)17;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,25);1H/t11-,12+;/m1./s1.
What are the key properties of (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 392.78 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120921572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).