N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide

C28H34F3N5O2 — CID 90848076

IUPACN-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide
SMILESC=C1C=CC(C(F)(F)F)=CC1CNCC(=O)NC1CN(C2CCC(O)(c3ccc4ncn(C)c4c3)CC2)C1
InChIInChI=1S/C28H34F3N5O2/c1-18-3-4-21(28(29,30)31)11-19(18)13-32-14-26(37)34-22-15-36(16-22)23-7-9-27(38,10-8-23)20-5-6-24-25(12-20)35(2)17-33-24/h3-6,11-12,17,19,22-23,32,38H,1,7-10,13-16H2,2H3,(H,34,37)
InChIKeyNZXFONSYASPITD-UHFFFAOYSA-N
MW529.61 g/mol
LogP3.32
Rot. Bonds7

About N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide

N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide (PubChem CID 90848076) has the molecular formula C28H34F3N5O2 and a molecular weight of 529.61 g/mol. Its IUPAC name is N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide.

Molecular Properties

Compound NameN-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide
PubChem CID90848076
Molecular FormulaC28H34F3N5O2
Molecular Weight529.61 g/mol
Exact Mass529.27
IUPAC NameN-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide
SMILESC=C1C=CC(C(F)(F)F)=CC1CNCC(=O)NC1CN(C2CCC(O)(c3ccc4ncn(C)c4c3)CC2)C1
InChIInChI=1S/C28H34F3N5O2/c1-18-3-4-21(28(29,30)31)11-19(18)13-32-14-26(37)34-22-15-36(16-22)23-7-9-27(38,10-8-23)20-5-6-24-25(12-20)35(2)17-33-24/h3-6,11-12,17,19,22-23,32,38H,1,7-10,13-16H2,2H3,(H,34,37)
InChIKeyNZXFONSYASPITD-UHFFFAOYSA-N
XLogP3.32
TPSA82.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide?
The IUPAC name of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide (CID 90848076) is N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide.
What is the SMILES notation for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide?
The canonical SMILES for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide is C=C1C=CC(C(F)(F)F)=CC1CNCC(=O)NC1CN(C2CCC(O)(c3ccc4ncn(C)c4c3)CC2)C1.
What is the InChIKey of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide?
The InChIKey is NZXFONSYASPITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O2/c1-18-3-4-21(28(29,30)31)11-19(18)13-32-14-26(37)34-22-15-36(16-22)23-7-9-27(38,10-8-23)20-5-6-24-25(12-20)35(2)17-33-24/h3-6,11-12,17,19,22-23,32,38H,1,7-10,13-16H2,2H3,(H,34,37).
What are the key properties of N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide?
N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide has a molecular weight of 529.61 g/mol, XLogP of 3.32, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-hydroxy-4-(3-methylbenzimidazol-5-yl)cyclohexyl]azetidin-3-yl]-2-[[6-methylidene-3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]methylamino]acetamide is sourced from PubChem (CID 90848076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).