1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea

C29H33F6N3O5 — CID 159484984

IUPAC1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)NC1CCC(Oc2ccc(OC(F)(F)F)c(C(=O)CCCN3CCCCC3)c2)C1
InChIInChI=1S/C29H33F6N3O5/c30-28(31,32)42-23-7-4-6-19(17-23)36-27(40)37-20-9-10-21(16-20)41-22-11-12-26(43-29(33,34)35)24(18-22)25(39)8-5-15-38-13-2-1-3-14-38/h4,6-7,11-12,17-18,20-21H,1-3,5,8-10,13-16H2,(H2,36,37,40)
InChIKeyJDSRMJWSCAABTN-UHFFFAOYSA-N
MW617.59 g/mol
LogP7.05
Rot. Bonds11

About 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 159484984) has the molecular formula C29H33F6N3O5 and a molecular weight of 617.59 g/mol. Its IUPAC name is 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID159484984
Molecular FormulaC29H33F6N3O5
Molecular Weight617.59 g/mol
Exact Mass617.23
IUPAC Name1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1cccc(OC(F)(F)F)c1)NC1CCC(Oc2ccc(OC(F)(F)F)c(C(=O)CCCN3CCCCC3)c2)C1
InChIInChI=1S/C29H33F6N3O5/c30-28(31,32)42-23-7-4-6-19(17-23)36-27(40)37-20-9-10-21(16-20)41-22-11-12-26(43-29(33,34)35)24(18-22)25(39)8-5-15-38-13-2-1-3-14-38/h4,6-7,11-12,17-18,20-21H,1-3,5,8-10,13-16H2,(H2,36,37,40)
InChIKeyJDSRMJWSCAABTN-UHFFFAOYSA-N
XLogP7.05
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.59
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[3-[hydroxy-(2-piperidin-1-ylethylamino)methyl]-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-[4-(4-methylpiperazin-1-yl)butanoyl]-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[3-(4-piperidin-1-ylbutanoyl)-4-[4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea;1-[4-[2-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclohexyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 157405086
5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
CID 122660559
1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 144808226
N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
CID 122660585
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
CID 122660552
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156724550
N-[3-(trifluoromethoxy)phenyl]cyclohexanecarboxamide
CID 52560778
1-benzyl-N-[3-(trifluoromethoxy)phenyl]piperidine-3-carboxamide
CID 60563034
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea;1-[3-(1,1-difluoroethoxy)phenyl]-3-[3-(4-methoxyphenoxy)cyclopentyl]propan-2-one;N-[5-[[4-[3-[3-(1,1-difluoroethoxy)phenyl]-2-oxopropyl]cyclohexyl]methyl]-2-(trifluoromethoxy)phenyl]acetamide;1-[3-[4-(1,1-difluoroethyl)phenoxy]cyclohexyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 159176266
N-(3-aminophenyl)-4-(azocan-1-yl)butanamide
CID 28799889
4-(pentanoylamino)-N-[3-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 127145276

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 159484984) is 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1cccc(OC(F)(F)F)c1)NC1CCC(Oc2ccc(OC(F)(F)F)c(C(=O)CCCN3CCCCC3)c2)C1.
What is the InChIKey of 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is JDSRMJWSCAABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F6N3O5/c30-28(31,32)42-23-7-4-6-19(17-23)36-27(40)37-20-9-10-21(16-20)41-22-11-12-26(43-29(33,34)35)24(18-22)25(39)8-5-15-38-13-2-1-3-14-38/h4,6-7,11-12,17-18,20-21H,1-3,5,8-10,13-16H2,(H2,36,37,40).
What are the key properties of 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 617.59 g/mol, XLogP of 7.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 159484984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).