5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide

C29H36F5N5O5 — CID 122660559

IUPAC5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
SMILESCN1CCN(CCNC(=O)c2cc(OC(C)(F)F)ccc2OC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H36F5N5O5/c1-28(30,31)43-23-8-9-25(24(18-23)26(40)35-10-11-39-14-12-38(2)13-15-39)42-21-7-6-20(16-21)37-27(41)36-19-4-3-5-22(17-19)44-29(32,33)34/h3-5,8-9,17-18,20-21H,6-7,10-16H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyZNXSDTNOOPASFG-UHFFFAOYSA-N
MW629.63 g/mol
LogP4.68
Rot. Bonds11

About 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide

5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide (PubChem CID 122660559) has the molecular formula C29H36F5N5O5 and a molecular weight of 629.63 g/mol. Its IUPAC name is 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide.

Molecular Properties

Compound Name5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
PubChem CID122660559
Molecular FormulaC29H36F5N5O5
Molecular Weight629.63 g/mol
Exact Mass629.26
IUPAC Name5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide
SMILESCN1CCN(CCNC(=O)c2cc(OC(C)(F)F)ccc2OC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)CC1
InChIInChI=1S/C29H36F5N5O5/c1-28(30,31)43-23-8-9-25(24(18-23)26(40)35-10-11-39-14-12-38(2)13-15-39)42-21-7-6-20(16-21)37-27(41)36-19-4-3-5-22(17-19)44-29(32,33)34/h3-5,8-9,17-18,20-21H,6-7,10-16H2,1-2H3,(H,35,40)(H2,36,37,41)
InChIKeyZNXSDTNOOPASFG-UHFFFAOYSA-N
XLogP4.68
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.63
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[3-(4-piperidin-1-ylbutanoyl)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 159484984
2-[4-[[3-(1,1-difluoroethoxy)phenyl]carbamothioylamino]cyclohexyl]oxy-5-(trifluoromethoxy)benzoic acid
CID 122660552
N-propyl-2-(trifluoromethoxy)-5-[[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]methyl]benzamide
CID 122660585
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
1-[4-[4-(1,1-difluoroethoxy)phenoxy]cyclohexyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 122660584
6-[3-[[3-(difluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxy-N-(2-hydroxyethyl)-3-(trifluoromethoxy)cyclohexa-1,5-diene-1-carboxamide
CID 123872036
1-[3-[3-(1-hydroxyethylamino)-4-(trifluoromethoxy)phenoxy]cyclopentyl]-3-[3-(trifluoromethoxy)phenyl]thiourea
CID 144808226
1-[(1S,3S)-3-[4-(1,1-difluoroethyl)phenoxy]cyclopentyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 156724550
N-[2-(4-methylpiperazin-1-yl)ethyl]-2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxamide
CID 170695556
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-[3-(1,1-difluoroethyl)phenyl]-3-(1-methylpiperidin-4-yl)urea
CID 99823447
N-(2-piperazin-1-ylethyl)-4-[4-[[3-(trifluoromethoxy)phenyl]carbamoylamino]phenyl]-1H-indazole-6-carboxamide
CID 51039688

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide?
The IUPAC name of 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide (CID 122660559) is 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide.
What is the SMILES notation for 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide?
The canonical SMILES for 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide is CN1CCN(CCNC(=O)c2cc(OC(C)(F)F)ccc2OC2CCC(NC(=O)Nc3cccc(OC(F)(F)F)c3)C2)CC1.
What is the InChIKey of 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide?
The InChIKey is ZNXSDTNOOPASFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F5N5O5/c1-28(30,31)43-23-8-9-25(24(18-23)26(40)35-10-11-39-14-12-38(2)13-15-39)42-21-7-6-20(16-21)37-27(41)36-19-4-3-5-22(17-19)44-29(32,33)34/h3-5,8-9,17-18,20-21H,6-7,10-16H2,1-2H3,(H,35,40)(H2,36,37,41).
What are the key properties of 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide?
5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide has a molecular weight of 629.63 g/mol, XLogP of 4.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-difluoroethoxy)-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-[3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]cyclopentyl]oxybenzamide is sourced from PubChem (CID 122660559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).