1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea

C16H16Cl3FN4O — CID 134359772

IUPAC1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea
SMILESCC(CNC(=O)Nc1cc(F)cc(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H16Cl3FN4O/c1-9(5-22-15-13(18)7-21-8-14(15)19)6-23-16(25)24-12-3-10(17)2-11(20)4-12/h2-4,7-9H,5-6H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyRZCGBEIUBISTDA-UHFFFAOYSA-N
MW405.69 g/mol
LogP5.05
Rot. Bonds6

About 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea

1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea (PubChem CID 134359772) has the molecular formula C16H16Cl3FN4O and a molecular weight of 405.69 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea
PubChem CID134359772
Molecular FormulaC16H16Cl3FN4O
Molecular Weight405.69 g/mol
Exact Mass404.04
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea
SMILESCC(CNC(=O)Nc1cc(F)cc(Cl)c1)CNc1c(Cl)cncc1Cl
InChIInChI=1S/C16H16Cl3FN4O/c1-9(5-22-15-13(18)7-21-8-14(15)19)6-23-16(25)24-12-3-10(17)2-11(20)4-12/h2-4,7-9H,5-6H2,1H3,(H,21,22)(H2,23,24,25)
InChIKeyRZCGBEIUBISTDA-UHFFFAOYSA-N
XLogP5.05
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.69
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea with MolForge

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Related Compounds

1-(3,5-dimethylphenyl)-3-[3-[(3,5-dimethyl-4-pyridinyl)amino]-2-methylpropyl]urea
CID 134359795
2-[[(3-chloro-5-fluorophenyl)carbamoylamino]methyl]butanoic acid
CID 107368668
2-[(3-chloro-5-fluorophenyl)carbamoylamino]acetic acid
CID 107368671
2-(3-chloro-5-fluoroanilino)-N-(2-methylpropyl)acetamide
CID 107365239
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669
N-(3-chloro-4-fluorophenyl)sulfanyl-N'-(3,5-dichloro-4-pyridinyl)-2-methylpropane-1,3-diamine
CID 134359705
1-(3-chloro-5-fluorophenyl)-3-(2-methylpropyl)thiourea
CID 103773082
3-[(3-chloro-5-fluorophenyl)carbamoylamino]-3-methylbutanoic acid
CID 107368755
(2S)-2-[(3-chloro-5-fluorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 107368711
1-[4-(1-aminoethyl)phenyl]-3-(3-chloro-5-fluorophenyl)urea
CID 107370312
5-[(3-chloro-5-fluorophenyl)carbamoylamino]hexanoic acid
CID 107368743
propan-2-yl N-(3-chloro-5-fluorophenyl)carbamate
CID 107364692

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea (CID 134359772) is 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea is CC(CNC(=O)Nc1cc(F)cc(Cl)c1)CNc1c(Cl)cncc1Cl.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea?
The InChIKey is RZCGBEIUBISTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3FN4O/c1-9(5-22-15-13(18)7-21-8-14(15)19)6-23-16(25)24-12-3-10(17)2-11(20)4-12/h2-4,7-9H,5-6H2,1H3,(H,21,22)(H2,23,24,25).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea?
1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea has a molecular weight of 405.69 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-[3-[(3,5-dichloro-4-pyridinyl)amino]-2-methylpropyl]urea is sourced from PubChem (CID 134359772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).