methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate

C23H30F3N3O4 — CID 58653373

IUPACmethyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O4/c1-33-21(32)27-15-3-8-19(18(13-15)23(24,25)26)28-11-2-9-22(14-28)10-12-29(20(22)31)16-4-6-17(30)7-5-16/h3,8,13,16-17,30H,2,4-7,9-12,14H2,1H3,(H,27,32)/t16?,17?,22-/m1/s1
InChIKeySFYZVENUSFXRCI-CNXQINBVSA-N
MW469.50 g/mol
LogP4.01
Rot. Bonds3

About methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate

methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 58653373) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
PubChem CID58653373
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Namemethyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1
InChIInChI=1S/C23H30F3N3O4/c1-33-21(32)27-15-3-8-19(18(13-15)23(24,25)26)28-11-2-9-22(14-28)10-12-29(20(22)31)16-4-6-17(30)7-5-16/h3,8,13,16-17,30H,2,4-7,9-12,14H2,1H3,(H,27,32)/t16?,17?,22-/m1/s1
InChIKeySFYZVENUSFXRCI-CNXQINBVSA-N
XLogP4.01
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate (CID 58653373) is methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate is COC(=O)Nc1ccc(N2CCC[C@@]3(CCN(C4CCC(O)CC4)C3=O)C2)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is SFYZVENUSFXRCI-CNXQINBVSA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-33-21(32)27-15-3-8-19(18(13-15)23(24,25)26)28-11-2-9-22(14-28)10-12-29(20(22)31)16-4-6-17(30)7-5-16/h3,8,13,16-17,30H,2,4-7,9-12,14H2,1H3,(H,27,32)/t16?,17?,22-/m1/s1.
What are the key properties of methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate?
methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 469.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(5R)-2-(4-hydroxycyclohexyl)-1-oxo-2,9-diazaspiro[4.5]decan-9-yl]-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 58653373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).