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

C29H30F3N3O2 — CID 67105267

IUPAC1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
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)36,13-15-34-28(37)33-2)22-7-9-23(30)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3,(H2,33,34,37)/t19-,29+/m0/s1
InChIKeyIRMWYCRIHFGKRF-ADXZGYQBSA-N
MW509.57 g/mol
LogP5.71
Rot. Bonds7

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

1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea (PubChem CID 67105267) has the molecular formula C29H30F3N3O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea
PubChem CID67105267
Molecular FormulaC29H30F3N3O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea
SMILESCNC(=O)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1
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)36,13-15-34-28(37)33-2)22-7-9-23(30)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3,(H2,33,34,37)/t19-,29+/m0/s1
InChIKeyIRMWYCRIHFGKRF-ADXZGYQBSA-N
XLogP5.71
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.57
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea?
The IUPAC name of 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea (CID 67105267) is 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea.
What is the SMILES notation for 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea?
The canonical SMILES for 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea is CNC(=O)NCC[C@@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)C1.
What is the InChIKey of 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea?
The InChIKey is IRMWYCRIHFGKRF-ADXZGYQBSA-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)36,13-15-34-28(37)33-2)22-7-9-23(30)10-8-22/h3-12,17,19H,13-16,18H2,1-2H3,(H2,33,34,37)/t19-,29+/m0/s1.
What are the key properties of 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea?
1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea has a molecular weight of 509.57 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4R)-1-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-4-(4-fluorophenyl)-2-oxopiperidin-4-yl]ethyl]-3-methylurea is sourced from PubChem (CID 67105267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).