N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide

C25H27F6N3O4 — CID 122660585

IUPACN-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
SMILESCCCNC(=O)c1cc(CC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)ccc1OC(F)(F)F
InChIInChI=1S/C25H27F6N3O4/c1-2-10-32-22(35)20-13-16(7-9-21(20)38-25(29,30)31)11-15-6-8-18(12-15)34-23(36)33-17-4-3-5-19(14-17)37-24(26,27)28/h3-5,7,9,13-15,18H,2,6,8,10-12H2,1H3,(H,32,35)(H2,33,34,36)
InChIKeyNXYBBXDZRIKAMQ-UHFFFAOYSA-N
MW547.50 g/mol
LogP6.16
Rot. Bonds9

About N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide

N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide (PubChem CID 122660585) has the molecular formula C25H27F6N3O4 and a molecular weight of 547.50 g/mol. Its IUPAC name is N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide.

Molecular Properties

Compound NameN-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
PubChem CID122660585
Molecular FormulaC25H27F6N3O4
Molecular Weight547.50 g/mol
Exact Mass547.19
IUPAC NameN-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
SMILESCCCNC(=O)c1cc(CC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)ccc1OC(F)(F)F
InChIInChI=1S/C25H27F6N3O4/c1-2-10-32-22(35)20-13-16(7-9-21(20)38-25(29,30)31)11-15-6-8-18(12-15)34-23(36)33-17-4-3-5-19(14-17)37-24(26,27)28/h3-5,7,9,13-15,18H,2,6,8,10-12H2,1H3,(H,32,35)(H2,33,34,36)
InChIKeyNXYBBXDZRIKAMQ-UHFFFAOYSA-N
XLogP6.16
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.50
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
CID 122660559
1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 159484984
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
N-methyl-3-[[4-(trifluoromethoxy)phenyl]methyl]cyclopentan-1-amine
CID 64505434
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
CID 122660552
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
1-cyclopentyl-3-(3-ethoxyphenyl)urea
CID 47264657
1-(3-methoxyphenyl)-3-[3-[(3-methoxyphenyl)carbamoylamino]cyclohexyl]urea
CID 10295162
1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 144808226
6-[3-[[3-(difluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxy-N-(2-hydroxyethyl)-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 123872036
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484

Frequently Asked Questions

What is the IUPAC name of N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide?
The IUPAC name of N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide (CID 122660585) is N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide.
What is the SMILES notation for N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide?
The canonical SMILES for N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide is CCCNC(=O)c1cc(CC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)ccc1OC(F)(F)F.
What is the InChIKey of N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide?
The InChIKey is NXYBBXDZRIKAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6N3O4/c1-2-10-32-22(35)20-13-16(7-9-21(20)38-25(29,30)31)11-15-6-8-18(12-15)34-23(36)33-17-4-3-5-19(14-17)37-24(26,27)28/h3-5,7,9,13-15,18H,2,6,8,10-12H2,1H3,(H,32,35)(H2,33,34,36).
What are the key properties of N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide?
N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide has a molecular weight of 547.50 g/mol, XLogP of 6.16, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide is sourced from PubChem (CID 122660585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).