N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide

C22H29FN4O — CID 146081899

IUPACN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide
SMILESCC(C)N(C)c1ccc(NC(=O)N2CCC(N(C)c3ccccc3)C2)cc1F
InChIInChI=1S/C22H29FN4O/c1-16(2)25(3)21-11-10-17(14-20(21)23)24-22(28)27-13-12-19(15-27)26(4)18-8-6-5-7-9-18/h5-11,14,16,19H,12-13,15H2,1-4H3,(H,24,28)
InChIKeyJWEDFLHPHCJROL-UHFFFAOYSA-N
MW384.50 g/mol
LogP4.41
Rot. Bonds5

About N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide

N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide (PubChem CID 146081899) has the molecular formula C22H29FN4O and a molecular weight of 384.50 g/mol. Its IUPAC name is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide
PubChem CID146081899
Molecular FormulaC22H29FN4O
Molecular Weight384.50 g/mol
Exact Mass384.23
IUPAC NameN-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide
SMILESCC(C)N(C)c1ccc(NC(=O)N2CCC(N(C)c3ccccc3)C2)cc1F
InChIInChI=1S/C22H29FN4O/c1-16(2)25(3)21-11-10-17(14-20(21)23)24-22(28)27-13-12-19(15-27)26(4)18-8-6-5-7-9-18/h5-11,14,16,19H,12-13,15H2,1-4H3,(H,24,28)
InChIKeyJWEDFLHPHCJROL-UHFFFAOYSA-N
XLogP4.41
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide?
The IUPAC name of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide (CID 146081899) is N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide is CC(C)N(C)c1ccc(NC(=O)N2CCC(N(C)c3ccccc3)C2)cc1F.
What is the InChIKey of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide?
The InChIKey is JWEDFLHPHCJROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O/c1-16(2)25(3)21-11-10-17(14-20(21)23)24-22(28)27-13-12-19(15-27)26(4)18-8-6-5-7-9-18/h5-11,14,16,19H,12-13,15H2,1-4H3,(H,24,28).
What are the key properties of N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide?
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide has a molecular weight of 384.50 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide is sourced from PubChem (CID 146081899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).