2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide

C21H28ClF3N2O — CID 140937015

IUPAC2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H28ClF3N2O/c1-14(2)4-3-9-27-10-7-20(8-11-27)13-18(20)26-19(28)16-12-15(21(23,24)25)5-6-17(16)22/h5-6,12,14,18H,3-4,7-11,13H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyKEBWFQHTTNRAKM-GOSISDBHSA-N
MW416.92 g/mol
LogP5.38
Rot. Bonds6

About 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide (PubChem CID 140937015) has the molecular formula C21H28ClF3N2O and a molecular weight of 416.92 g/mol. Its IUPAC name is 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide
PubChem CID140937015
Molecular FormulaC21H28ClF3N2O
Molecular Weight416.92 g/mol
Exact Mass416.18
IUPAC Name2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide
SMILESCC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C21H28ClF3N2O/c1-14(2)4-3-9-27-10-7-20(8-11-27)13-18(20)26-19(28)16-12-15(21(23,24)25)5-6-17(16)22/h5-6,12,14,18H,3-4,7-11,13H2,1-2H3,(H,26,28)/t18-/m1/s1
InChIKeyKEBWFQHTTNRAKM-GOSISDBHSA-N
XLogP5.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.92
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
CID 140937031
N-[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 129116077
N-[6-[2-(methylamino)-2-oxoethyl]-6-azaspiro[2.5]octan-2-yl]-3-(trifluoromethyl)benzamide
CID 163537901
N-[(2R)-6-(2-amino-2-oxoethyl)-6-azaspiro[2.5]octan-2-yl]-3-fluoro-5-(trifluoromethyl)benzamide;2-methylpropane
CID 158391788
4-chloro-N-[6-(3,3-dimethylbutyl)-6-azaspiro[2.5]octan-2-yl]benzamide
CID 129116072
2-chloro-N-(2,2-dipropylcyclopropyl)-5-(trifluoromethyl)benzamide;2,2-dimethylpentane;ethane
CID 145310198
2-chloro-N-(1-methyl-5-oxopyrrolidin-3-yl)-5-(trifluoromethyl)benzamide
CID 45241383
N-[6-(2-methylpropyl)-6-azaspiro[2.5]octan-2-yl]benzamide
CID 129116068
2-chloro-N-[[1-(2-hydroxyethyl)piperidin-4-yl]methyl]-5-(trifluoromethyl)benzamide
CID 90650438
2-chloro-N-[6-[8-[3-(4-fluorophenyl)propyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
CID 46935782
2-chloro-N-[(5-ethyl-1,2-dimethylpiperidin-2-yl)-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 25206245
2-chloro-N-(1-oxa-8-azaspiro[4.5]decan-3-yl)-5-(trifluoromethyl)benzamide;hydrochloride
CID 154901494

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide (CID 140937015) is 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide is CC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is KEBWFQHTTNRAKM-GOSISDBHSA-N. The full InChI is InChI=1S/C21H28ClF3N2O/c1-14(2)4-3-9-27-10-7-20(8-11-27)13-18(20)26-19(28)16-12-15(21(23,24)25)5-6-17(16)22/h5-6,12,14,18H,3-4,7-11,13H2,1-2H3,(H,26,28)/t18-/m1/s1.
What are the key properties of 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 416.92 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 140937015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).