(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

C24H26F3N3O — CID 11532041

IUPAC(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)[C@H](F)C1
InChIInChI=1S/C24H26F3N3O/c1-28-11-10-22(21(27)15-28)29(2)24(31)30-14-17(19-13-18(25)8-9-20(19)26)12-23(30)16-6-4-3-5-7-16/h3-9,12-13,21-23H,10-11,14-15H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyWNPJHNYSHIDXSE-VJBWXMMDSA-N
MW429.49 g/mol
LogP4.50
Rot. Bonds3

About (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (PubChem CID 11532041) has the molecular formula C24H26F3N3O and a molecular weight of 429.49 g/mol. Its IUPAC name is (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
PubChem CID11532041
Molecular FormulaC24H26F3N3O
Molecular Weight429.49 g/mol
Exact Mass429.20
IUPAC Name(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide
SMILESCN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)[C@H](F)C1
InChIInChI=1S/C24H26F3N3O/c1-28-11-10-22(21(27)15-28)29(2)24(31)30-14-17(19-13-18(25)8-9-20(19)26)12-23(30)16-6-4-3-5-7-16/h3-9,12-13,21-23H,10-11,14-15H2,1-2H3/t21-,22+,23+/m1/s1
InChIKeyWNPJHNYSHIDXSE-VJBWXMMDSA-N
XLogP4.50
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The IUPAC name of (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide (CID 11532041) is (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide.
What is the SMILES notation for (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The canonical SMILES for (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is CN1CC[C@H](N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@H]2c2ccccc2)[C@H](F)C1.
What is the InChIKey of (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
The InChIKey is WNPJHNYSHIDXSE-VJBWXMMDSA-N. The full InChI is InChI=1S/C24H26F3N3O/c1-28-11-10-22(21(27)15-28)29(2)24(31)30-14-17(19-13-18(25)8-9-20(19)26)12-23(30)16-6-4-3-5-7-16/h3-9,12-13,21-23H,10-11,14-15H2,1-2H3/t21-,22+,23+/m1/s1.
What are the key properties of (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide?
(2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide has a molecular weight of 429.49 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-N-methyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide is sourced from PubChem (CID 11532041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).