2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide

C28H31F2N3O3 — CID 58641375

IUPAC2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide
SMILESO=C(CO[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1)NC1CCNCC1
InChIInChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-22-10-12-31-13-11-22/h1-5,8-9,14-15,19,22,25,27,31H,6-7,10-13,16-17H2,(H,32,34)/t25-,27-/m0/s1
InChIKeyGWJKLRHYZHGZOU-BDYUSTAISA-N
MW495.57 g/mol
LogP3.60
Rot. Bonds8

About 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide

2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide (PubChem CID 58641375) has the molecular formula C28H31F2N3O3 and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide.

Molecular Properties

Compound Name2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide
PubChem CID58641375
Molecular FormulaC28H31F2N3O3
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide
SMILESO=C(CO[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1)NC1CCNCC1
InChIInChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-22-10-12-31-13-11-22/h1-5,8-9,14-15,19,22,25,27,31H,6-7,10-13,16-17H2,(H,32,34)/t25-,27-/m0/s1
InChIKeyGWJKLRHYZHGZOU-BDYUSTAISA-N
XLogP3.60
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide?
The IUPAC name of 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide (CID 58641375) is 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide.
What is the SMILES notation for 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide?
The canonical SMILES for 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide is O=C(CO[C@H](C(=O)N1CC(c2cc(F)ccc2F)=C[C@H]1c1ccccc1)C1CC1)NC1CCNCC1.
What is the InChIKey of 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide?
The InChIKey is GWJKLRHYZHGZOU-BDYUSTAISA-N. The full InChI is InChI=1S/C28H31F2N3O3/c29-21-8-9-24(30)23(15-21)20-14-25(18-4-2-1-3-5-18)33(16-20)28(35)27(19-6-7-19)36-17-26(34)32-22-10-12-31-13-11-22/h1-5,8-9,14-15,19,22,25,27,31H,6-7,10-13,16-17H2,(H,32,34)/t25-,27-/m0/s1.
What are the key properties of 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide?
2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide has a molecular weight of 495.57 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-cyclopropyl-2-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-oxoethoxy]-N-piperidin-4-ylacetamide is sourced from PubChem (CID 58641375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).