(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C24H24F4N2O3 — CID 93019161

IUPAC(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F4N2O3/c25-19-7-3-2-6-17(19)14-29-21(31)20-15-33-23(12-4-1-5-13-23)30(20)22(32)16-8-10-18(11-9-16)24(26,27)28/h2-3,6-11,20H,1,4-5,12-15H2,(H,29,31)/t20-/m0/s1
InChIKeyQQIHBJJJDYKTQE-FQEVSTJZSA-N
MW464.46 g/mol
LogP4.66
Rot. Bonds4

About (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 93019161) has the molecular formula C24H24F4N2O3 and a molecular weight of 464.46 g/mol. Its IUPAC name is (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID93019161
Molecular FormulaC24H24F4N2O3
Molecular Weight464.46 g/mol
Exact Mass464.17
IUPAC Name(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NCc1ccccc1F)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H24F4N2O3/c25-19-7-3-2-6-17(19)14-29-21(31)20-15-33-23(12-4-1-5-13-23)30(20)22(32)16-8-10-18(11-9-16)24(26,27)28/h2-3,6-11,20H,1,4-5,12-15H2,(H,29,31)/t20-/m0/s1
InChIKeyQQIHBJJJDYKTQE-FQEVSTJZSA-N
XLogP4.66
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 93019161) is (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is O=C(NCc1ccccc1F)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is QQIHBJJJDYKTQE-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24F4N2O3/c25-19-7-3-2-6-17(19)14-29-21(31)20-15-33-23(12-4-1-5-13-23)30(20)22(32)16-8-10-18(11-9-16)24(26,27)28/h2-3,6-11,20H,1,4-5,12-15H2,(H,29,31)/t20-/m0/s1.
What are the key properties of (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 464.46 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-fluorophenyl)methyl]-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93019161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).