N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide

C26H31F3N4O3 — CID 23139953

IUPACN-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cccc(OC2CCCC2)c1)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)36-23-10-8-20(9-11-23)31-12-14-32(15-13-31)21-17-33(18-21)25(34)30-19-4-3-7-24(16-19)35-22-5-1-2-6-22/h3-4,7-11,16,21-22H,1-2,5-6,12-15,17-18H2,(H,30,34)
InChIKeyDOZOMHWIORUNAA-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.94
Rot. Bonds6

About N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide

N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide (PubChem CID 23139953) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide.

Molecular Properties

Compound NameN-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
PubChem CID23139953
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC NameN-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
SMILESO=C(Nc1cccc(OC2CCCC2)c1)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)36-23-10-8-20(9-11-23)31-12-14-32(15-13-31)21-17-33(18-21)25(34)30-19-4-3-7-24(16-19)35-22-5-1-2-6-22/h3-4,7-11,16,21-22H,1-2,5-6,12-15,17-18H2,(H,30,34)
InChIKeyDOZOMHWIORUNAA-UHFFFAOYSA-N
XLogP4.94
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclohexyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
CID 67082409
N-(2,6-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140412
N-(2,4-dichlorophenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide
CID 23140162
(9aS)-N-(3-cyclopentyloxyphenyl)-8-methyl-9-oxo-1,3,4,6,7,9a-hexahydropyrazino[1,2-a]pyrazine-2-carboxamide
CID 97276497
N-phenyl-3-(4-phenylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140121
N-(3-cyclopentyloxyphenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111424820
4-(tert-butylsulfonylamino)-N-(3-cyclohexyloxyphenyl)piperidine-1-carboxamide
CID 20629788
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
N-(3-cyclohexyloxyphenyl)-4-hydroxy-4-(4-methylphenyl)piperidine-1-carboxamide
CID 23072106
N-phenyl-4-[3-(trifluoromethyl)phenoxy]piperidine-1-carboxamide
CID 12999550
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The IUPAC name of N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide (CID 23139953) is N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide.
What is the SMILES notation for N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The canonical SMILES for N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide is O=C(Nc1cccc(OC2CCCC2)c1)N1CC(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)C1.
What is the InChIKey of N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
The InChIKey is DOZOMHWIORUNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-26(28,29)36-23-10-8-20(9-11-23)31-12-14-32(15-13-31)21-17-33(18-21)25(34)30-19-4-3-7-24(16-19)35-22-5-1-2-6-22/h3-4,7-11,16,21-22H,1-2,5-6,12-15,17-18H2,(H,30,34).
What are the key properties of N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide?
N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide has a molecular weight of 504.55 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyloxyphenyl)-3-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]azetidine-1-carboxamide is sourced from PubChem (CID 23139953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).