N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

C20H26F3N3O2 — CID 118349248

IUPACN-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
SMILESC=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)CC2)C1
InChIInChI=1S/C20H26F3N3O2/c1-13(25-16-11-26(12-16)17-5-7-18(27)8-6-17)10-24-19(28)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,16-18,25,27H,1,5-8,10-12H2,(H,24,28)
InChIKeyWKPCGSFIFIGOKK-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.53
Rot. Bonds6

About N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide

N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (PubChem CID 118349248) has the molecular formula C20H26F3N3O2 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
PubChem CID118349248
Molecular FormulaC20H26F3N3O2
Molecular Weight397.44 g/mol
Exact Mass397.20
IUPAC NameN-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
SMILESC=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)CC2)C1
InChIInChI=1S/C20H26F3N3O2/c1-13(25-16-11-26(12-16)17-5-7-18(27)8-6-17)10-24-19(28)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,16-18,25,27H,1,5-8,10-12H2,(H,24,28)
InChIKeyWKPCGSFIFIGOKK-UHFFFAOYSA-N
XLogP2.53
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[[1-[4-(5-chloro-2-oxo-1-pyridinyl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 59541109
N-[2-[[1-(4-indazol-1-ylcyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 59541107
N-[2-[[1-(4-pyridazin-3-yloxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 59541096
N-[2-[[1-[4-hydroxy-4-(5-methyl-1,3-thiazol-2-yl)cyclohexyl]azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide
CID 118349345
N-[2-[[1-[4-(4-carbamoylphenyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91384386
N-[2-[[1-[4-[methyl(3-oxobutanoyl)amino]cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91513534
N-[2-[[(3R)-1-cyclohexylpyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 154542142
N-[2-[[1-[4-(5-ethenylpyrimidin-2-yl)oxycyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 91095016
N-[2-[[1-[4-(5-amino-2-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46945255
N-[2-[[1-[4-(6-methoxy-3-pyridinyl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46927117
N-[2-oxo-2-[[(3R)-1-[4-(2H-1,3-thiazol-3-yl)cyclohexyl]pyrrolidin-3-yl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 141259343
N-[2-[[1-[4-hydroxy-4-(1,3-oxazol-2-yl)cyclohexyl]azetidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 46241121

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide (CID 118349248) is N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is C=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCC(O)CC2)C1.
What is the InChIKey of N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?
The InChIKey is WKPCGSFIFIGOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O2/c1-13(25-16-11-26(12-16)17-5-7-18(27)8-6-17)10-24-19(28)14-3-2-4-15(9-14)20(21,22)23/h2-4,9,16-18,25,27H,1,5-8,10-12H2,(H,24,28).
What are the key properties of N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide?
N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide has a molecular weight of 397.44 g/mol, XLogP of 2.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[1-(4-hydroxycyclohexyl)azetidin-3-yl]amino]prop-2-enyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 118349248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).