(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide

C23H25ClFN3O — CID 58641412

IUPAC(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1
InChIInChI=1S/C23H25ClFN3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKeyXVHDVUNTVGWAOR-QFIPXVFZSA-N
MW413.92 g/mol
LogP4.72
Rot. Bonds3

About (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide

(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 58641412) has the molecular formula C23H25ClFN3O and a molecular weight of 413.92 g/mol. Its IUPAC name is (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide
PubChem CID58641412
Molecular FormulaC23H25ClFN3O
Molecular Weight413.92 g/mol
Exact Mass413.17
IUPAC Name(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1
InChIInChI=1S/C23H25ClFN3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1
InChIKeyXVHDVUNTVGWAOR-QFIPXVFZSA-N
XLogP4.72
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 54.72
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-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide (CID 58641412) is (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(Cl)ccc2F)=C[C@H]1c1ccccc1)C1CCNCC1.
What is the InChIKey of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is XVHDVUNTVGWAOR-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H25ClFN3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1.
What are the key properties of (2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide?
(2S)-4-(5-chloro-2-fluorophenyl)-N-methyl-2-phenyl-N-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 413.92 g/mol, XLogP of 4.72, 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-piperidin-4-yl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 58641412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).