1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

C22H25ClF3N3O — CID 46682583

IUPAC1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClF3N3O/c23-19-7-3-17(4-8-19)15-29-13-10-20(11-14-29)28-21(30)27-12-9-16-1-5-18(6-2-16)22(24,25)26/h1-8,20H,9-15H2,(H2,27,28,30)
InChIKeyQWABLNATJIRLMN-UHFFFAOYSA-N
MW439.91 g/mol
LogP4.87
Rot. Bonds6

About 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 46682583) has the molecular formula C22H25ClF3N3O and a molecular weight of 439.91 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID46682583
Molecular FormulaC22H25ClF3N3O
Molecular Weight439.91 g/mol
Exact Mass439.16
IUPAC Name1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
SMILESO=C(NCCc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H25ClF3N3O/c23-19-7-3-17(4-8-19)15-29-13-10-20(11-14-29)28-21(30)27-12-9-16-1-5-18(6-2-16)22(24,25)26/h1-8,20H,9-15H2,(H2,27,28,30)
InChIKeyQWABLNATJIRLMN-UHFFFAOYSA-N
XLogP4.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.91
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
2-(4-chlorophenoxy)-2-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 142457657
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]pyridine-4-carboxamide
CID 51239202
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 55512787
4-tert-butyl-N-[3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 24504193
2-(4-chlorophenyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 26594302
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
2,2,2-trifluoroethyl N-[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]carbamate
CID 78904741
N-[2-(4-chlorophenyl)ethyl]-2-[4-[(4-fluorophenyl)carbamoylamino]piperidin-1-yl]acetamide
CID 78897317
N-[2-(4-fluorophenyl)ethyl]-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 36852770
1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47065812
1-[[(1S,2R)-2-hydroxycyclohexyl]methyl]-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]urea
CID 45270303

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea (CID 46682583) is 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is O=C(NCCc1ccc(C(F)(F)F)cc1)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is QWABLNATJIRLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O/c23-19-7-3-17(4-8-19)15-29-13-10-20(11-14-29)28-21(30)27-12-9-16-1-5-18(6-2-16)22(24,25)26/h1-8,20H,9-15H2,(H2,27,28,30).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea?
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 439.91 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 46682583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).