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

C17H17ClF3N5O2 — CID 120927738

IUPAC(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(C(F)(F)F)nc3c2)cn1
InChIInChI=1S/C17H16F3N5O2.ClH/c1-25-8-9(5-22-25)11-6-21-7-12(11)15(26)23-10-2-3-14-13(4-10)24-16(27-14)17(18,19)20;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,26);1H/t11-,12+;/m1./s1
InChIKeyGGMUHLWGJLSAKI-LYCTWNKOSA-N
MW415.80 g/mol
LogP2.94
Rot. Bonds3

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

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 120927738) has the molecular formula C17H17ClF3N5O2 and a molecular weight of 415.80 g/mol. Its IUPAC name is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID120927738
Molecular FormulaC17H17ClF3N5O2
Molecular Weight415.80 g/mol
Exact Mass415.10
IUPAC Name(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(C(F)(F)F)nc3c2)cn1
InChIInChI=1S/C17H16F3N5O2.ClH/c1-25-8-9(5-22-25)11-6-21-7-12(11)15(26)23-10-2-3-14-13(4-10)24-16(27-14)17(18,19)20;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,26);1H/t11-,12+;/m1./s1
InChIKeyGGMUHLWGJLSAKI-LYCTWNKOSA-N
XLogP2.94
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.80
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-(1-methylpyrazol-4-yl)-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120927107
(3R,4S)-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120929758
(3R,4S)-N-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917469
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 120917329
(3R,4S)-N-(3-acetamidophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917163
(3R,4S)-N-(4-ethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120917504
N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]morpholine-2-carboxamide;hydrochloride
CID 119749017
(3R,4S)-N-(3-carbamoyl-4-chlorophenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120922591
(3R,4S)-N-(3,5-dimethylphenyl)-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120917484
(3R,4S)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide;hydrochloride
CID 120921572
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-methyl-5-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 120921725
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 120924661

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride (CID 120927738) is (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride is Cl.Cn1cc([C@H]2CNC[C@@H]2C(=O)Nc2ccc3oc(C(F)(F)F)nc3c2)cn1.
What is the InChIKey of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is GGMUHLWGJLSAKI-LYCTWNKOSA-N. The full InChI is InChI=1S/C17H16F3N5O2.ClH/c1-25-8-9(5-22-25)11-6-21-7-12(11)15(26)23-10-2-3-14-13(4-10)24-16(27-14)17(18,19)20;/h2-5,8,11-12,21H,6-7H2,1H3,(H,23,26);1H/t11-,12+;/m1./s1.
What are the key properties of (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride?
(3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 415.80 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1-methylpyrazol-4-yl)-N-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 120927738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).