1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

C20H23FN4O2 — CID 119310461

IUPAC1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H23FN4O2/c21-15-6-8-16(9-7-15)23-20(27)24-17-10-11-25(13-17)19(26)18(22)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2,(H2,23,24,27)/t17?,18-/m0/s1
InChIKeyWHKPHQHBUMXRJZ-ZVAWYAOSSA-N
MW370.43 g/mol
LogP2.12
Rot. Bonds5

About 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea

1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (PubChem CID 119310461) has the molecular formula C20H23FN4O2 and a molecular weight of 370.43 g/mol. Its IUPAC name is 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
PubChem CID119310461
Molecular FormulaC20H23FN4O2
Molecular Weight370.43 g/mol
Exact Mass370.18
IUPAC Name1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1
InChIInChI=1S/C20H23FN4O2/c21-15-6-8-16(9-7-15)23-20(27)24-17-10-11-25(13-17)19(26)18(22)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2,(H2,23,24,27)/t17?,18-/m0/s1
InChIKeyWHKPHQHBUMXRJZ-ZVAWYAOSSA-N
XLogP2.12
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119734475
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)urea
CID 6465310
1-[(3R)-1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 95302516
N-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119329196
1-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea;hydrochloride
CID 69227173
1-(4-fluorophenyl)-3-[(3R)-1-(2-methylbenzoyl)pyrrolidin-3-yl]urea
CID 95288232
N-[1-[(2S)-2-amino-3-phenylpropanoyl]piperidin-4-yl]cyclopropanecarboxamide
CID 119278106
N-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119275880
(3S)-3-[(4-fluorophenyl)carbamoylamino]-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 95155477
1-[1-(2-aminobenzoyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 119944747
2-amino-1-(3-methylpyrrolidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119303310
1-(2-amino-3-phenylpropanoyl)-N-phenylpiperidine-4-carboxamide;hydrochloride
CID 119272890

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea (CID 119310461) is 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is N[C@@H](Cc1ccccc1)C(=O)N1CCC(NC(=O)Nc2ccc(F)cc2)C1.
What is the InChIKey of 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
The InChIKey is WHKPHQHBUMXRJZ-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H23FN4O2/c21-15-6-8-16(9-7-15)23-20(27)24-17-10-11-25(13-17)19(26)18(22)12-14-4-2-1-3-5-14/h1-9,17-18H,10-13,22H2,(H2,23,24,27)/t17?,18-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea?
1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea has a molecular weight of 370.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-3-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 119310461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).