(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide

C22H23ClFN3O — CID 58641335

IUPAC(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCNC1
InChIInChI=1S/C22H23ClFN3O/c1-26(18-9-10-25-13-18)22(28)27-14-16(19-12-17(23)7-8-20(19)24)11-21(27)15-5-3-2-4-6-15/h2-8,11-12,18,21,25H,9-10,13-14H2,1H3/t18-,21+/m1/s1
InChIKeyRGNFPPYUGREYBS-NQIIRXRSSA-N
MW399.90 g/mol
LogP4.33
Rot. Bonds3

About (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide

(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide (PubChem CID 58641335) has the molecular formula C22H23ClFN3O and a molecular weight of 399.90 g/mol. Its IUPAC name is (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide
PubChem CID58641335
Molecular FormulaC22H23ClFN3O
Molecular Weight399.90 g/mol
Exact Mass399.15
IUPAC Name(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCNC1
InChIInChI=1S/C22H23ClFN3O/c1-26(18-9-10-25-13-18)22(28)27-14-16(19-12-17(23)7-8-20(19)24)11-21(27)15-5-3-2-4-6-15/h2-8,11-12,18,21,25H,9-10,13-14H2,1H3/t18-,21+/m1/s1
InChIKeyRGNFPPYUGREYBS-NQIIRXRSSA-N
XLogP4.33
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide (CID 58641335) is (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)[C@@H]1CCNC1.
What is the InChIKey of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is RGNFPPYUGREYBS-NQIIRXRSSA-N. The full InChI is InChI=1S/C22H23ClFN3O/c1-26(18-9-10-25-13-18)22(28)27-14-16(19-12-17(23)7-8-20(19)24)11-21(27)15-5-3-2-4-6-15/h2-8,11-12,18,21,25H,9-10,13-14H2,1H3/t18-,21+/m1/s1.
What are the key properties of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide?
(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 399.90 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-[(3R)-pyrrolidin-3-yl]-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 58641335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).