[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone

C24H22ClF6NO3 — CID 143118700

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(CC2CC3(CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OCCO3)ccc1Cl
InChIInChI=1S/C24H22ClF6NO3/c1-14-8-15(2-3-20(14)25)9-19-13-22(34-6-7-35-22)4-5-32(19)21(33)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h2-3,8,10-12,19H,4-7,9,13H2,1H3
InChIKeyAXBAFLSYLBEHIN-UHFFFAOYSA-N
MW521.89 g/mol
LogP6.28
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone (PubChem CID 143118700) has the molecular formula C24H22ClF6NO3 and a molecular weight of 521.89 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
PubChem CID143118700
Molecular FormulaC24H22ClF6NO3
Molecular Weight521.89 g/mol
Exact Mass521.12
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone
SMILESCc1cc(CC2CC3(CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OCCO3)ccc1Cl
InChIInChI=1S/C24H22ClF6NO3/c1-14-8-15(2-3-20(14)25)9-19-13-22(34-6-7-35-22)4-5-32(19)21(33)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h2-3,8,10-12,19H,4-7,9,13H2,1H3
InChIKeyAXBAFLSYLBEHIN-UHFFFAOYSA-N
XLogP6.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.89
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone (CID 143118700) is [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone is Cc1cc(CC2CC3(CCN2C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OCCO3)ccc1Cl.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
The InChIKey is AXBAFLSYLBEHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6NO3/c1-14-8-15(2-3-20(14)25)9-19-13-22(34-6-7-35-22)4-5-32(19)21(33)16-10-17(23(26,27)28)12-18(11-16)24(29,30)31/h2-3,8,10-12,19H,4-7,9,13H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone has a molecular weight of 521.89 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[7-[(4-chloro-3-methylphenyl)methyl]-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]methanone is sourced from PubChem (CID 143118700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).