N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide

C22H28F6N2O — CID 140937031

IUPACN-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F6N2O/c1-14(2)4-3-7-30-8-5-20(6-9-30)13-18(20)29-19(31)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h10-12,14,18H,3-9,13H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyQLCIDPRTORGJAH-GOSISDBHSA-N
MW450.47 g/mol
LogP5.74
Rot. Bonds6

About N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide

N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 140937031) has the molecular formula C22H28F6N2O and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID140937031
Molecular FormulaC22H28F6N2O
Molecular Weight450.47 g/mol
Exact Mass450.21
IUPAC NameN-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide
SMILESCC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H28F6N2O/c1-14(2)4-3-7-30-8-5-20(6-9-30)13-18(20)29-19(31)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h10-12,14,18H,3-9,13H2,1-2H3,(H,29,31)/t18-/m1/s1
InChIKeyQLCIDPRTORGJAH-GOSISDBHSA-N
XLogP5.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.47
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide (CID 140937031) is N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide is CC(C)CCCN1CCC2(CC1)C[C@H]2NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is QLCIDPRTORGJAH-GOSISDBHSA-N. The full InChI is InChI=1S/C22H28F6N2O/c1-14(2)4-3-7-30-8-5-20(6-9-30)13-18(20)29-19(31)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h10-12,14,18H,3-9,13H2,1-2H3,(H,29,31)/t18-/m1/s1.
What are the key properties of N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide?
N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 450.47 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-6-(4-methylpentyl)-6-azaspiro[2.5]octan-2-yl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 140937031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).