1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea

C19H18FN5O3 — CID 47054410

IUPAC1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN5O3/c20-14-1-3-15(4-2-14)22-19(26)23-16-7-9-24(10-8-16)18-6-5-17(25(27)28)11-13(18)12-21/h1-6,11,16H,7-10H2,(H2,22,23,26)
InChIKeyLBFQGRKVORJKEN-UHFFFAOYSA-N
MW383.38 g/mol
LogP3.40
Rot. Bonds4

About 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea

1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 47054410) has the molecular formula C19H18FN5O3 and a molecular weight of 383.38 g/mol. Its IUPAC name is 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
PubChem CID47054410
Molecular FormulaC19H18FN5O3
Molecular Weight383.38 g/mol
Exact Mass383.14
IUPAC Name1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C19H18FN5O3/c20-14-1-3-15(4-2-14)22-19(26)23-16-7-9-24(10-8-16)18-6-5-17(25(27)28)11-13(18)12-21/h1-6,11,16H,7-10H2,(H2,22,23,26)
InChIKeyLBFQGRKVORJKEN-UHFFFAOYSA-N
XLogP3.40
TPSA111.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054409
2-[3-[(4-fluorophenyl)carbamoylamino]pyrrolidin-1-yl]-N-methyl-5-nitrobenzamide
CID 86947115
1-[1-(2,4-dinitrophenyl)piperidin-4-yl]-3-phenylurea
CID 60570399
1-(4-fluorophenyl)-3-[(3S)-1-(5-nitro-2-pyridinyl)pyrrolidin-3-yl]urea
CID 95275164
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
tert-butyl N-[1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 77496342
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
1-(2-cyano-4-nitrophenyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18095867
1-[1-(2-cyanophenyl)piperidin-4-yl]-3-(4-cyclobutylphenyl)urea
CID 154877707
(2S)-2-amino-N-[(3S)-1-(2-cyano-4-nitrophenyl)pyrrolidin-3-yl]butanamide
CID 50997704
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-5-nitrobenzonitrile
CID 7922926

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea (CID 47054410) is 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea is N#Cc1cc([N+](=O)[O-])ccc1N1CCC(NC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is LBFQGRKVORJKEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3/c20-14-1-3-15(4-2-14)22-19(26)23-16-7-9-24(10-8-16)18-6-5-17(25(27)28)11-13(18)12-21/h1-6,11,16H,7-10H2,(H2,22,23,26).
What are the key properties of 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 383.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 47054410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).