2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide

C31H36F6N2O3 — CID 10145348

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCOCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O3/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-42-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)
InChIKeyGSFBEKWCGFOLTL-UHFFFAOYSA-N
MW598.63 g/mol
LogP7.01
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide

2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide (PubChem CID 10145348) has the molecular formula C31H36F6N2O3 and a molecular weight of 598.63 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
PubChem CID10145348
Molecular FormulaC31H36F6N2O3
Molecular Weight598.63 g/mol
Exact Mass598.26
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide
SMILESCC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCOCO3)CC2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C31H36F6N2O3/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-42-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40)
InChIKeyGSFBEKWCGFOLTL-UHFFFAOYSA-N
XLogP7.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.63
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide (CID 10145348) is 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide is CC(C(=O)NC1(c2ccccc2)CCC(N2CCC3(CCOCO3)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-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide?
The InChIKey is GSFBEKWCGFOLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F6N2O3/c1-21(22-17-24(30(32,33)34)19-25(18-22)31(35,36)37)27(40)38-29(23-5-3-2-4-6-23)9-7-26(8-10-29)39-14-11-28(12-15-39)13-16-41-20-42-28/h2-6,17-19,21,26H,7-16,20H2,1H3,(H,38,40).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide?
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide has a molecular weight of 598.63 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(1,3-dioxa-9-azaspiro[5.5]undecan-9-yl)-1-phenylcyclohexyl]propanamide is sourced from PubChem (CID 10145348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).