(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide

C18H21F3N4O — CID 120918995

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O/c1-11(12-4-3-5-14(6-12)18(19,20)21)24-17(26)16-9-22-8-15(16)13-7-23-25(2)10-13/h3-7,10-11,15-16,22H,8-9H2,1-2H3,(H,24,26)/t11?,15-,16+/m1/s1
InChIKeyKOOZUWNOFXGSMA-ZNQYIGRYSA-N
MW366.39 g/mol
LogP2.62
Rot. Bonds4

About (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 120918995) has the molecular formula C18H21F3N4O and a molecular weight of 366.39 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
PubChem CID120918995
Molecular FormulaC18H21F3N4O
Molecular Weight366.39 g/mol
Exact Mass366.17
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide
SMILESCC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H21F3N4O/c1-11(12-4-3-5-14(6-12)18(19,20)21)24-17(26)16-9-22-8-15(16)13-7-23-25(2)10-13/h3-7,10-11,15-16,22H,8-9H2,1-2H3,(H,24,26)/t11?,15-,16+/m1/s1
InChIKeyKOOZUWNOFXGSMA-ZNQYIGRYSA-N
XLogP2.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-N-[1-(3-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120923232
(3R,4S)-N-[1-(3-acetamidophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120922462
(3R,4S)-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120923839
(3R,4S)-N-methyl-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120923446
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-(3-pyrazol-1-ylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 120933170
(3R,4S)-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919775
(3R,4S)-N-[1-(4-chlorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120918884
(3R,4S)-N-[1-(4-bromophenyl)ethyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120928224
(3S,4R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46216121
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]pyrrolidine-3-carboxamide;hydrochloride
CID 120925636
(3R,4S)-N-(3-methyl-3-phenylbutan-2-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120929914
(3R,4S)-N-(2-methyl-1-phenylpropyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120919890

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide (CID 120918995) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide is CC(NC(=O)[C@H]1CNC[C@@H]1c1cnn(C)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is KOOZUWNOFXGSMA-ZNQYIGRYSA-N. The full InChI is InChI=1S/C18H21F3N4O/c1-11(12-4-3-5-14(6-12)18(19,20)21)24-17(26)16-9-22-8-15(16)13-7-23-25(2)10-13/h3-7,10-11,15-16,22H,8-9H2,1-2H3,(H,24,26)/t11?,15-,16+/m1/s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 366.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 120918995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).