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

C24H25F3N4O2 — CID 134807055

IUPAC(3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)c1
InChIInChI=1S/C24H25F3N4O2/c1-30-13-16(12-28-30)14-31-15-18(23(32)29-20-7-4-8-21(11-20)33-2)10-22(31)17-5-3-6-19(9-17)24(25,26)27/h3-9,11-13,18,22H,10,14-15H2,1-2H3,(H,29,32)/t18-,22-/m1/s1
InChIKeyAJZSWOIMGUUKLN-XMSQKQJNSA-N
MW458.48 g/mol
LogP4.65
Rot. Bonds6

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

(3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134807055) has the molecular formula C24H25F3N4O2 and a molecular weight of 458.48 g/mol. Its IUPAC name is (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134807055
Molecular FormulaC24H25F3N4O2
Molecular Weight458.48 g/mol
Exact Mass458.19
IUPAC Name(3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCOc1cccc(NC(=O)[C@@H]2C[C@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)c1
InChIInChI=1S/C24H25F3N4O2/c1-30-13-16(12-28-30)14-31-15-18(23(32)29-20-7-4-8-21(11-20)33-2)10-22(31)17-5-3-6-19(9-17)24(25,26)27/h3-9,11-13,18,22H,10,14-15H2,1-2H3,(H,29,32)/t18-,22-/m1/s1
InChIKeyAJZSWOIMGUUKLN-XMSQKQJNSA-N
XLogP4.65
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134807055) is (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is COc1cccc(NC(=O)[C@@H]2C[C@H](c3cccc(C(F)(F)F)c3)N(Cc3cnn(C)c3)C2)c1.
What is the InChIKey of (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is AJZSWOIMGUUKLN-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H25F3N4O2/c1-30-13-16(12-28-30)14-31-15-18(23(32)29-20-7-4-8-21(11-20)33-2)10-22(31)17-5-3-6-19(9-17)24(25,26)27/h3-9,11-13,18,22H,10,14-15H2,1-2H3,(H,29,32)/t18-,22-/m1/s1.
What are the key properties of (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 458.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-N-(3-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).