3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea

C29H30F3N3O2 — CID 67104508

IUPAC3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNC(N)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H30F3N3O2/c1-19(20-3-5-21(6-4-20)25-12-11-24(31)17-26(25)32)35-16-14-29(18-27(35)36,13-2-15-34-28(33)37)22-7-9-23(30)10-8-22/h3-12,17,19H,2,13-16,18H2,1H3,(H3,33,34,37)/t19-,29?/m0/s1
InChIKeyUZQNMPSGHFMHCJ-KCHZNAQISA-N
MW509.57 g/mol
LogP5.84
Rot. Bonds8

About 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea

3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea (PubChem CID 67104508) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea.

Molecular Properties

Compound Name3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea
PubChem CID67104508
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea
SMILESC[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNC(N)=O)(c2ccc(F)cc2)CC1=O
InChIInChI=1S/C29H30F3N3O2/c1-19(20-3-5-21(6-4-20)25-12-11-24(31)17-26(25)32)35-16-14-29(18-27(35)36,13-2-15-34-28(33)37)22-7-9-23(30)10-8-22/h3-12,17,19H,2,13-16,18H2,1H3,(H3,33,34,37)/t19-,29?/m0/s1
InChIKeyUZQNMPSGHFMHCJ-KCHZNAQISA-N
XLogP5.84
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea?
The IUPAC name of 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea (CID 67104508) is 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea.
What is the SMILES notation for 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea?
The canonical SMILES for 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea is C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCCNC(N)=O)(c2ccc(F)cc2)CC1=O.
What is the InChIKey of 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea?
The InChIKey is UZQNMPSGHFMHCJ-KCHZNAQISA-N. The full InChI is InChI=1S/C29H30F3N3O2/c1-19(20-3-5-21(6-4-20)25-12-11-24(31)17-26(25)32)35-16-14-29(18-27(35)36,13-2-15-34-28(33)37)22-7-9-23(30)10-8-22/h3-12,17,19H,2,13-16,18H2,1H3,(H3,33,34,37)/t19-,29?/m0/s1.
What are the key properties of 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea?
3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea has a molecular weight of 509.57 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]propylurea is sourced from PubChem (CID 67104508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).