1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea

C25H29ClF3N3O2 — CID 22266427

IUPAC1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC1CCCC1N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H29ClF3N3O2/c26-19-10-8-17(9-11-19)16-18-12-14-32(15-13-18)22-6-3-5-20(22)30-24(33)31-21-4-1-2-7-23(21)34-25(27,28)29/h1-2,4,7-11,18,20,22H,3,5-6,12-16H2,(H2,30,31,33)
InChIKeyZNHUUBQBBOLRSK-UHFFFAOYSA-N
MW495.97 g/mol
LogP6.24
Rot. Bonds6

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

1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea (PubChem CID 22266427) has the molecular formula C25H29ClF3N3O2 and a molecular weight of 495.97 g/mol. Its IUPAC name is 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea
PubChem CID22266427
Molecular FormulaC25H29ClF3N3O2
Molecular Weight495.97 g/mol
Exact Mass495.19
IUPAC Name1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccccc1OC(F)(F)F)NC1CCCC1N1CCC(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H29ClF3N3O2/c26-19-10-8-17(9-11-19)16-18-12-14-32(15-13-18)22-6-3-5-20(22)30-24(33)31-21-4-1-2-7-23(21)34-25(27,28)29/h1-2,4,7-11,18,20,22H,3,5-6,12-16H2,(H2,30,31,33)
InChIKeyZNHUUBQBBOLRSK-UHFFFAOYSA-N
XLogP6.24
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.97
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea (CID 22266427) is 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccccc1OC(F)(F)F)NC1CCCC1N1CCC(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea?
The InChIKey is ZNHUUBQBBOLRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF3N3O2/c26-19-10-8-17(9-11-19)16-18-12-14-32(15-13-18)22-6-3-5-20(22)30-24(33)31-21-4-1-2-7-23(21)34-25(27,28)29/h1-2,4,7-11,18,20,22H,3,5-6,12-16H2,(H2,30,31,33).
What are the key properties of 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea?
1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea has a molecular weight of 495.97 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]cyclopentyl]-3-[2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 22266427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).