(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

C26H29F4N3O2 — CID 24905865

IUPAC(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1
InChIInChI=1S/C26H29F4N3O2/c1-31(21-9-11-32(12-10-21)16-24(29)30)25(35)33-15-18(22-13-20(27)7-8-23(22)28)14-26(33,17-34)19-5-3-2-4-6-19/h2-8,13-14,21,24,34H,9-12,15-17H2,1H3/t26-/m1/s1
InChIKeyRWKLFTCEZFKQEO-AREMUKBSSA-N
MW491.53 g/mol
LogP4.33
Rot. Bonds6

About (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide

(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 24905865) has the molecular formula C26H29F4N3O2 and a molecular weight of 491.53 g/mol. Its IUPAC name is (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID24905865
Molecular FormulaC26H29F4N3O2
Molecular Weight491.53 g/mol
Exact Mass491.22
IUPAC Name(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1
InChIInChI=1S/C26H29F4N3O2/c1-31(21-9-11-32(12-10-21)16-24(29)30)25(35)33-15-18(22-13-20(27)7-8-23(22)28)14-26(33,17-34)19-5-3-2-4-6-19/h2-8,13-14,21,24,34H,9-12,15-17H2,1H3/t26-/m1/s1
InChIKeyRWKLFTCEZFKQEO-AREMUKBSSA-N
XLogP4.33
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 24905865) is (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CCN(CC(F)F)CC1.
What is the InChIKey of (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is RWKLFTCEZFKQEO-AREMUKBSSA-N. The full InChI is InChI=1S/C26H29F4N3O2/c1-31(21-9-11-32(12-10-21)16-24(29)30)25(35)33-15-18(22-13-20(27)7-8-23(22)28)14-26(33,17-34)19-5-3-2-4-6-19/h2-8,13-14,21,24,34H,9-12,15-17H2,1H3/t26-/m1/s1.
What are the key properties of (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 24905865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).