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

C18H18ClFN4O3 — CID 47054409

IUPAC1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O3/c19-16-11-15(24(26)27)5-6-17(16)23-9-7-14(8-10-23)22-18(25)21-13-3-1-12(20)2-4-13/h1-6,11,14H,7-10H2,(H2,21,22,25)
InChIKeyQKLNSNYVBKFADU-UHFFFAOYSA-N
MW392.82 g/mol
LogP4.18
Rot. Bonds4

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

1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea (PubChem CID 47054409) has the molecular formula C18H18ClFN4O3 and a molecular weight of 392.82 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
PubChem CID47054409
Molecular FormulaC18H18ClFN4O3
Molecular Weight392.82 g/mol
Exact Mass392.11
IUPAC Name1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)NC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C18H18ClFN4O3/c19-16-11-15(24(26)27)5-6-17(16)23-9-7-14(8-10-23)22-18(25)21-13-3-1-12(20)2-4-13/h1-6,11,14H,7-10H2,(H2,21,22,25)
InChIKeyQKLNSNYVBKFADU-UHFFFAOYSA-N
XLogP4.18
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.82
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyano-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea
CID 47054410
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
1-(2-chloro-4-nitrophenyl)-3-cyclopropylurea
CID 47196003
1-cyclopropyl-3-(4-fluorophenyl)urea
CID 840492
1,4-bis(2-chloro-4-nitrophenyl)piperazine
CID 3829099
tert-butyl N-[(3S)-1-(2-chloro-4-nitrophenyl)pyrrolidin-3-yl]carbamate
CID 133316274
1-(4-nitrophenyl)-3-[(3S)-pyrrolidin-3-yl]urea
CID 79685398
4-(2-chloro-4-nitrobenzoyl)-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 37443463
1-(4-nitrophenyl)-3-(4-oxocyclohexyl)urea
CID 43652930
1-(2-chloro-4-nitrophenyl)-4-methoxypiperidine
CID 175290845

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea (CID 47054409) is 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)NC1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
The InChIKey is QKLNSNYVBKFADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN4O3/c19-16-11-15(24(26)27)5-6-17(16)23-9-7-14(8-10-23)22-18(25)21-13-3-1-12(20)2-4-13/h1-6,11,14H,7-10H2,(H2,21,22,25).
What are the key properties of 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea?
1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea has a molecular weight of 392.82 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-nitrophenyl)piperidin-4-yl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 47054409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).