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

C27H32F3N3O2 — CID 11620067

IUPAC(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C27H32F3N3O2/c1-18(2)32-12-11-25(24(30)16-32)31(3)26(35)33-15-19(22-13-21(28)9-10-23(22)29)14-27(33,17-34)20-7-5-4-6-8-20/h4-10,13-14,18,24-25,34H,11-12,15-17H2,1-3H3/t24-,25?,27+/m0/s1
InChIKeyFHIKDZKUORFNRW-RHXYESGPSA-N
MW487.57 g/mol
LogP4.42
Rot. Bonds5

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

(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (PubChem CID 11620067) has the molecular formula C27H32F3N3O2 and a molecular weight of 487.57 g/mol. Its IUPAC name is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.

Molecular Properties

Compound Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
PubChem CID11620067
Molecular FormulaC27H32F3N3O2
Molecular Weight487.57 g/mol
Exact Mass487.24
IUPAC Name(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
SMILESCC(C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1
InChIInChI=1S/C27H32F3N3O2/c1-18(2)32-12-11-25(24(30)16-32)31(3)26(35)33-15-19(22-13-21(28)9-10-23(22)29)14-27(33,17-34)20-7-5-4-6-8-20/h4-10,13-14,18,24-25,34H,11-12,15-17H2,1-3H3/t24-,25?,27+/m0/s1
InChIKeyFHIKDZKUORFNRW-RHXYESGPSA-N
XLogP4.42
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The IUPAC name of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide (CID 11620067) is (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide.
What is the SMILES notation for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The canonical SMILES for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is CC(C)N1CCC(N(C)C(=O)N2CC(c3cc(F)ccc3F)=C[C@@]2(CO)c2ccccc2)[C@@H](F)C1.
What is the InChIKey of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
The InChIKey is FHIKDZKUORFNRW-RHXYESGPSA-N. The full InChI is InChI=1S/C27H32F3N3O2/c1-18(2)32-12-11-25(24(30)16-32)31(3)26(35)33-15-19(22-13-21(28)9-10-23(22)29)14-27(33,17-34)20-7-5-4-6-8-20/h4-10,13-14,18,24-25,34H,11-12,15-17H2,1-3H3/t24-,25?,27+/m0/s1.
What are the key properties of (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide?
(5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide has a molecular weight of 487.57 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(2,5-difluorophenyl)-N-[(3S)-3-fluoro-1-propan-2-ylpiperidin-4-yl]-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide is sourced from PubChem (CID 11620067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).