2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide

C23H24ClF3N2O2 — CID 154172927

IUPAC2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2ccc3c(c2)COC3)CC1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H24ClF3N2O2/c24-21-19(2-1-3-20(21)23(25,26)27)22(30)29-17-7-4-14(5-8-17)11-28-18-9-6-15-12-31-13-16(15)10-18/h1-3,6,9-10,14,17,28H,4-5,7-8,11-13H2,(H,29,30)
InChIKeyIBRGSXXBHPALCS-UHFFFAOYSA-N
MW452.90 g/mol
LogP5.79
Rot. Bonds5

About 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide

2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide (PubChem CID 154172927) has the molecular formula C23H24ClF3N2O2 and a molecular weight of 452.90 g/mol. Its IUPAC name is 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
PubChem CID154172927
Molecular FormulaC23H24ClF3N2O2
Molecular Weight452.90 g/mol
Exact Mass452.15
IUPAC Name2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NC1CCC(CNc2ccc3c(c2)COC3)CC1)c1cccc(C(F)(F)F)c1Cl
InChIInChI=1S/C23H24ClF3N2O2/c24-21-19(2-1-3-20(21)23(25,26)27)22(30)29-17-7-4-14(5-8-17)11-28-18-9-6-15-12-31-13-16(15)10-18/h1-3,6,9-10,14,17,28H,4-5,7-8,11-13H2,(H,29,30)
InChIKeyIBRGSXXBHPALCS-UHFFFAOYSA-N
XLogP5.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.90
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-1,3-dihydro-2-benzofuran-5-amine
CID 130165125
N-[4-(anilinomethyl)cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
CID 59186865
2-chloro-N-[4-[[(2-methyl-1H-indol-5-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44814945
2-chloro-N-[4-[(4-ethoxyanilino)methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 44815772
2-chloro-5-(trifluoromethyl)-N-[4-[[[5-(trifluoromethyl)-3-pyridinyl]amino]methyl]cyclohexyl]benzamide
CID 58317319
2-chloro-N-[4-[[3-ethenyl-4-(methylideneamino)anilino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 143937083
2-chloro-N-[4-[[[2-(trifluoromethyl)quinolin-4-yl]amino]methyl]cyclohexyl]benzamide
CID 163267336
4-chloro-N-(cyclohexylmethyl)-3-(trifluoromethyl)aniline
CID 43082566
4-(cyclohexylmethylamino)-2-(trifluoromethyl)benzoic acid
CID 62709782
2-fluoro-N-(4-hydroxycyclohexyl)-3-(trifluoromethyl)benzamide
CID 79884389
2-chloro-N-[4-[[[5-chloro-6-(trideuteriomethyl)-3-pyridinyl]amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
CID 58317272
3-[4-chloro-3-(trifluoromethyl)anilino]-N-cyclohexylpropanamide
CID 109014086

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide (CID 154172927) is 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide is O=C(NC1CCC(CNc2ccc3c(c2)COC3)CC1)c1cccc(C(F)(F)F)c1Cl.
What is the InChIKey of 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
The InChIKey is IBRGSXXBHPALCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O2/c24-21-19(2-1-3-20(21)23(25,26)27)22(30)29-17-7-4-14(5-8-17)11-28-18-9-6-15-12-31-13-16(15)10-18/h1-3,6,9-10,14,17,28H,4-5,7-8,11-13H2,(H,29,30).
What are the key properties of 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide?
2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide has a molecular weight of 452.90 g/mol, XLogP of 5.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[(1,3-dihydro-2-benzofuran-5-ylamino)methyl]cyclohexyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 154172927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).