1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea

C13H15ClF3N3O — CID 165430468

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCCNC1
InChIInChI=1S/C13H15ClF3N3O/c14-10-4-3-8(13(15,16)17)6-11(10)20-12(21)19-9-2-1-5-18-7-9/h3-4,6,9,18H,1-2,5,7H2,(H2,19,20,21)
InChIKeyBAQFMDVCCFFZJN-UHFFFAOYSA-N
MW321.73 g/mol
LogP3.23
Rot. Bonds2

About 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea (PubChem CID 165430468) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
PubChem CID165430468
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCCNC1
InChIInChI=1S/C13H15ClF3N3O/c14-10-4-3-8(13(15,16)17)6-11(10)20-12(21)19-9-2-1-5-18-7-9/h3-4,6,9,18H,1-2,5,7H2,(H2,19,20,21)
InChIKeyBAQFMDVCCFFZJN-UHFFFAOYSA-N
XLogP3.23
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(3S)-pyrrolidin-3-yl]urea;hydrochloride
CID 165430475
1-(2-chloro-5-methylphenyl)-3-[(3S)-piperidin-3-yl]urea
CID 128753184
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 74233216
1-(2-chlorophenyl)-3-[(3R)-piperidin-3-yl]urea
CID 113436699
1-[(3R)-piperidin-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 104645603
1-(azepan-4-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 107172652
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-cyclohexylthiourea
CID 2731674
2-bromo-N-[(3R)-piperidin-3-yl]-5-(trifluoromethyl)benzamide
CID 104645323
1-(3-chloro-4-methylphenyl)-3-piperidin-3-ylurea
CID 63321445
1-cyclopentyl-3-(2,5-dichlorophenyl)urea
CID 47192576
2-[[3-[[2-chloro-5-(trifluoromethyl)phenyl]carbamoylamino]cyclobutyl]-ethylamino]acetic acid
CID 122073417
4-chloro-3-(cyclobutylcarbamoylamino)benzoic acid
CID 62415793

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea (CID 165430468) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea is O=C(Nc1cc(C(F)(F)F)ccc1Cl)NC1CCCNC1.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea?
The InChIKey is BAQFMDVCCFFZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c14-10-4-3-8(13(15,16)17)6-11(10)20-12(21)19-9-2-1-5-18-7-9/h3-4,6,9,18H,1-2,5,7H2,(H2,19,20,21).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea?
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea has a molecular weight of 321.73 g/mol, XLogP of 3.23, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-3-piperidin-3-ylurea is sourced from PubChem (CID 165430468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).