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

C29H30Cl2F3N3O — CID 20779411

IUPAC1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2F3N3O/c1-2-14-37-15-12-28(13-16-37,22-8-6-20(7-9-22)21-4-3-5-23(30)17-21)19-35-27(38)36-24-10-11-26(31)25(18-24)29(32,33)34/h3-11,17-18H,2,12-16,19H2,1H3,(H2,35,36,38)
InChIKeyXWVIKPBDESNKMN-UHFFFAOYSA-N
MW564.48 g/mol
LogP8.24
Rot. Bonds7

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

1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 20779411) has the molecular formula C29H30Cl2F3N3O and a molecular weight of 564.48 g/mol. Its IUPAC name is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID20779411
Molecular FormulaC29H30Cl2F3N3O
Molecular Weight564.48 g/mol
Exact Mass563.17
IUPAC Name1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1
InChIInChI=1S/C29H30Cl2F3N3O/c1-2-14-37-15-12-28(13-16-37,22-8-6-20(7-9-22)21-4-3-5-23(30)17-21)19-35-27(38)36-24-10-11-26(31)25(18-24)29(32,33)34/h3-11,17-18H,2,12-16,19H2,1H3,(H2,35,36,38)
InChIKeyXWVIKPBDESNKMN-UHFFFAOYSA-N
XLogP8.24
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.48
LogP ≤ 58.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 20779410
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 20779407
N-[3-[4-[1-butyl-4-[[(3,5-dichlorophenyl)carbamoylamino]methyl]piperidin-4-yl]phenyl]phenyl]acetamide
CID 70906778
1-[[4-[4-(3-chlorophenyl)phenyl]-1-ethylpiperidin-4-yl]methyl]-3-(3,5-dichloro-1-methylcyclohexa-2,4-dien-1-yl)urea
CID 142179782
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1-phenylcyclopropyl)urea
CID 113215154
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propanamide
CID 109028574
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-pyrrolidin-1-ylpropanamide
CID 110688243
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
[4-(3-chloroanilino)-1-propylpiperidin-4-yl]methanol
CID 61049744
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperidin-1-ylpropanamide
CID 109013943

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 20779411) is 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is CCCN1CCC(CNC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)(c2ccc(-c3cccc(Cl)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is XWVIKPBDESNKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O/c1-2-14-37-15-12-28(13-16-37,22-8-6-20(7-9-22)21-4-3-5-23(30)17-21)19-35-27(38)36-24-10-11-26(31)25(18-24)29(32,33)34/h3-11,17-18H,2,12-16,19H2,1H3,(H2,35,36,38).
What are the key properties of 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 564.48 g/mol, XLogP of 8.24, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20779411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).