(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C23H23F3N4O — CID 134805720

IUPAC(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H23F3N4O/c1-29-13-16(12-27-29)14-30-15-18(22(31)28-20-8-3-2-4-9-20)11-21(30)17-6-5-7-19(10-17)23(24,25)26/h2-10,12-13,18,21H,11,14-15H2,1H3,(H,28,31)/t18-,21-/m1/s1
InChIKeyOSBWXLQHGTXPSN-WIYYLYMNSA-N
MW428.46 g/mol
LogP4.64
Rot. Bonds5

About (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134805720) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134805720
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCn1cc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C23H23F3N4O/c1-29-13-16(12-27-29)14-30-15-18(22(31)28-20-8-3-2-4-9-20)11-21(30)17-6-5-7-19(10-17)23(24,25)26/h2-10,12-13,18,21H,11,14-15H2,1H3,(H,28,31)/t18-,21-/m1/s1
InChIKeyOSBWXLQHGTXPSN-WIYYLYMNSA-N
XLogP4.64
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134805720) is (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is Cn1cc(CN2C[C@H](C(=O)Nc3ccccc3)C[C@@H]2c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is OSBWXLQHGTXPSN-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-29-13-16(12-27-29)14-30-15-18(22(31)28-20-8-3-2-4-9-20)11-21(30)17-6-5-7-19(10-17)23(24,25)26/h2-10,12-13,18,21H,11,14-15H2,1H3,(H,28,31)/t18-,21-/m1/s1.
What are the key properties of (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-N-phenyl-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134805720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).