2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide

C31H36F6N2O2 — CID 10099787

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40)
InChIKeyWCUJHRSBAKWJAP-UHFFFAOYSA-N
MW582.63 g/mol
LogP7.43
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide (PubChem CID 10099787) has the molecular formula C31H36F6N2O2 and a molecular weight of 582.63 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide
PubChem CID10099787
Molecular FormulaC31H36F6N2O2
Molecular Weight582.63 g/mol
Exact Mass582.27
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40)
InChIKeyWCUJHRSBAKWJAP-UHFFFAOYSA-N
XLogP7.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide (CID 10099787) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?
The InChIKey is WCUJHRSBAKWJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N2O2/c1-21(22-18-24(30(32,33)34)20-25(19-22)31(35,36)37)27(40)38-29(23-6-3-2-4-7-23)11-8-26(9-12-29)39-15-13-28(14-16-39)10-5-17-41-28/h2-4,6-7,18-21,26H,5,8-17H2,1H3,(H,38,40).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide has a molecular weight of 582.63 g/mol, XLogP of 7.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1-oxa-8-azaspiro[4.5]decan-8-yl)-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 10099787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).