1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea

C17H16Cl3FN4O — CID 134359756

IUPAC1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCN(c2c(Cl)cncc2Cl)C1
InChIInChI=1S/C17H16Cl3FN4O/c18-12-6-10(3-4-15(12)21)23-17(26)24-11-2-1-5-25(9-11)16-13(19)7-22-8-14(16)20/h3-4,6-8,11H,1-2,5,9H2,(H2,23,24,26)/t11-/m0/s1
InChIKeySLQTYVAVTPIGTO-NSHDSACASA-N
MW417.70 g/mol
LogP4.97
Rot. Bonds3

About 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea

1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea (PubChem CID 134359756) has the molecular formula C17H16Cl3FN4O and a molecular weight of 417.70 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
PubChem CID134359756
Molecular FormulaC17H16Cl3FN4O
Molecular Weight417.70 g/mol
Exact Mass416.04
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea
SMILESO=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCN(c2c(Cl)cncc2Cl)C1
InChIInChI=1S/C17H16Cl3FN4O/c18-12-6-10(3-4-15(12)21)23-17(26)24-11-2-1-5-25(9-11)16-13(19)7-22-8-14(16)20/h3-4,6-8,11H,1-2,5,9H2,(H2,23,24,26)/t11-/m0/s1
InChIKeySLQTYVAVTPIGTO-NSHDSACASA-N
XLogP4.97
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.70
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea with MolForge

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Related Compounds

1-(3-chloro-4-fluorophenyl)-3-[1-(1,3-thiazol-2-yl)piperidin-3-yl]urea
CID 134359721
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-methyl-1,4-diazepane-1-carboxamide
CID 118068244
(2R)-N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-2-propan-2-yl-1,4-diazepane-1-carboxamide
CID 118068251
N-(3-chloro-4-fluorophenyl)-4-(3,5-dichloro-4-pyridinyl)-7-methyl-1,4-diazepane-1-carboxamide
CID 118068249
1-(3-chloro-4-fluorophenyl)-3-(1-methylsulfonylpiperidin-4-yl)urea
CID 110706232
1-(3,4-dichlorophenyl)-3-(1-ethylpiperidin-3-yl)urea
CID 47349344
(6R)-3-(3,5-dichloro-4-pyridinyl)-N-(3,4-difluorophenyl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
CID 130410453
4-[3-chloro-5-(cyclopropylmethyl)-4-pyridinyl]-N-(3-chloro-4-fluorophenyl)-1,4-diazepane-1-carboxamide
CID 118068271
1-[(1R,2R)-2-[(3,5-dichloro-4-pyridinyl)amino]cyclohexyl]-3-(3,4-difluorophenyl)urea
CID 134359560
1-[6-(3-chloro-4-fluoroanilino)pyridazin-3-yl]-3-cyclohexylurea
CID 113047848
(3S)-N-(3-chloro-4-fluorophenyl)-1-(5-phenylpyrimidin-2-yl)piperidine-3-carboxamide
CID 95085896
1-(3-chloro-4-fluorophenyl)-3-cyclopentylthiourea
CID 2105676

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea (CID 134359756) is 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea is O=C(Nc1ccc(F)c(Cl)c1)N[C@H]1CCCN(c2c(Cl)cncc2Cl)C1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea?
The InChIKey is SLQTYVAVTPIGTO-NSHDSACASA-N. The full InChI is InChI=1S/C17H16Cl3FN4O/c18-12-6-10(3-4-15(12)21)23-17(26)24-11-2-1-5-25(9-11)16-13(19)7-22-8-14(16)20/h3-4,6-8,11H,1-2,5,9H2,(H2,23,24,26)/t11-/m0/s1.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea?
1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea has a molecular weight of 417.70 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[(3S)-1-(3,5-dichloro-4-pyridinyl)piperidin-3-yl]urea is sourced from PubChem (CID 134359756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).