1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea

C24H29F2N5O2 — CID 154971473

IUPAC1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea
SMILESCN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccccc4F)C3=O)c(F)c2)C1
InChIInChI=1S/C24H29F2N5O2/c1-29(2)17-11-13-30(15-17)16-9-10-22(19(26)14-16)31-12-5-8-21(23(31)32)28-24(33)27-20-7-4-3-6-18(20)25/h3-4,6-7,9-10,14,17,21H,5,8,11-13,15H2,1-2H3,(H2,27,28,33)/t17?,21-/m1/s1
InChIKeyHBZOPRAAKUUXGO-FBLFFUNLSA-N
MW457.53 g/mol
LogP3.42
Rot. Bonds5

About 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea

1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea (PubChem CID 154971473) has the molecular formula C24H29F2N5O2 and a molecular weight of 457.53 g/mol. Its IUPAC name is 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea
PubChem CID154971473
Molecular FormulaC24H29F2N5O2
Molecular Weight457.53 g/mol
Exact Mass457.23
IUPAC Name1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea
SMILESCN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccccc4F)C3=O)c(F)c2)C1
InChIInChI=1S/C24H29F2N5O2/c1-29(2)17-11-13-30(15-17)16-9-10-22(19(26)14-16)31-12-5-8-21(23(31)32)28-24(33)27-20-7-4-3-6-18(20)25/h3-4,6-7,9-10,14,17,21H,5,8,11-13,15H2,1-2H3,(H2,27,28,33)/t17?,21-/m1/s1
InChIKeyHBZOPRAAKUUXGO-FBLFFUNLSA-N
XLogP3.42
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2,3-difluorophenyl]-2-oxopiperidin-3-yl]urea
CID 142493475
1-(2-fluorophenyl)-3-[(3R)-1-phenylpyrrolidin-3-yl]urea
CID 95283122
1-(4-chloro-2-fluorophenyl)-3-[(3R)-1-[2,3-difluoro-4-[2-(methylsulfonimidoyl)phenyl]phenyl]-2-oxopiperidin-3-yl]urea
CID 142493606
1-(4-chlorophenyl)-3-[(3R)-1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 129227177
1-(2-fluoro-4-methylphenyl)-3-[1-[4-(3-hydroxycyclopentyl)phenyl]-2-oxopiperidin-3-yl]urea
CID 142493573
2-[4-[3-[(4-chlorophenyl)carbamoylamino]-2-oxopiperidin-1-yl]-3-fluorophenyl]benzamide
CID 129226922
4-(cyclobutyloxymethyl)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]benzamide
CID 58866595
1-(3-fluoro-2-methylphenyl)-3-[1-(4-fluoro-3-methylphenyl)-2-oxopyrrolidin-3-yl]urea
CID 71838705
1-[2-(aminomethyl)phenyl]-3-[1-(4-methylphenyl)-2-oxopiperidin-3-yl]urea
CID 167807431
3-[[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]carbamoylamino]propanoic acid
CID 122008222
1-(2-bromophenyl)-3-[(3R)-1-(3-fluoro-4-methylphenyl)pyrrolidin-3-yl]urea
CID 10222094
1-[1-(2-fluorophenyl)-2-oxopiperidin-3-yl]-3-[(1-methylpyrrol-3-yl)methyl]urea
CID 84591665

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea?
The IUPAC name of 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea (CID 154971473) is 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea.
What is the SMILES notation for 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea?
The canonical SMILES for 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea is CN(C)C1CCN(c2ccc(N3CCC[C@@H](NC(=O)Nc4ccccc4F)C3=O)c(F)c2)C1.
What is the InChIKey of 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea?
The InChIKey is HBZOPRAAKUUXGO-FBLFFUNLSA-N. The full InChI is InChI=1S/C24H29F2N5O2/c1-29(2)17-11-13-30(15-17)16-9-10-22(19(26)14-16)31-12-5-8-21(23(31)32)28-24(33)27-20-7-4-3-6-18(20)25/h3-4,6-7,9-10,14,17,21H,5,8,11-13,15H2,1-2H3,(H2,27,28,33)/t17?,21-/m1/s1.
What are the key properties of 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea?
1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea has a molecular weight of 457.53 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[4-[3-(dimethylamino)pyrrolidin-1-yl]-2-fluorophenyl]-2-oxopiperidin-3-yl]-3-(2-fluorophenyl)urea is sourced from PubChem (CID 154971473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).