1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C21H23ClF3N3O — CID 23609211

IUPAC1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N3O/c22-18-5-1-3-16(11-18)14-28-9-7-15(8-10-28)13-26-20(29)27-19-6-2-4-17(12-19)21(23,24)25/h1-6,11-12,15H,7-10,13-14H2,(H2,26,27,29)
InChIKeyWSKFUGPZKOQRKM-UHFFFAOYSA-N
MW425.88 g/mol
LogP5.39
Rot. Bonds5

About 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23609211) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23609211
Molecular FormulaC21H23ClF3N3O
Molecular Weight425.88 g/mol
Exact Mass425.15
IUPAC Name1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESO=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H23ClF3N3O/c22-18-5-1-3-16(11-18)14-28-9-7-15(8-10-28)13-26-20(29)27-19-6-2-4-17(12-19)21(23,24)25/h1-6,11-12,15H,7-10,13-14H2,(H2,26,27,29)
InChIKeyWSKFUGPZKOQRKM-UHFFFAOYSA-N
XLogP5.39
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(4-ethylphenyl)urea
CID 22430384
1-(1-benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 19447957
1-[[1-[(5-chloro-2-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-(3-chlorophenyl)urea
CID 1259121
1-[[(3S)-1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 40923512
1-(3-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 38887276
1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71786624
1-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3-(3-methylsulfanylphenyl)urea
CID 23609187
1-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90521501
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
6-amino-5-chloro-2-oxo-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]-1H-pyridine-3-carboxamide
CID 22262678
1-(3-chlorophenyl)-3-[(4-hydroxycyclohexyl)methyl]urea
CID 106124989

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23609211) is 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is O=C(NCC1CCN(Cc2cccc(Cl)c2)CC1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is WSKFUGPZKOQRKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O/c22-18-5-1-3-16(11-18)14-28-9-7-15(8-10-28)13-26-20(29)27-19-6-2-4-17(12-19)21(23,24)25/h1-6,11-12,15H,7-10,13-14H2,(H2,26,27,29).
What are the key properties of 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 425.88 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23609211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).