(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

C29H34F3N3O3 — CID 93019123

IUPAC(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3N3O3/c30-29(31,32)23-11-9-22(10-12-23)27(37)35-25(20-38-28(35)15-5-2-6-16-28)26(36)33-24-13-17-34(18-14-24)19-21-7-3-1-4-8-21/h1,3-4,7-12,24-25H,2,5-6,13-20H2,(H,33,36)/t25-/m0/s1
InChIKeyGKYPSTWIHLMYES-VWLOTQADSA-N
MW529.60 g/mol
LogP4.99
Rot. Bonds5

About (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 93019123) has the molecular formula C29H34F3N3O3 and a molecular weight of 529.60 g/mol. Its IUPAC name is (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID93019123
Molecular FormulaC29H34F3N3O3
Molecular Weight529.60 g/mol
Exact Mass529.26
IUPAC Name(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H34F3N3O3/c30-29(31,32)23-11-9-22(10-12-23)27(37)35-25(20-38-28(35)15-5-2-6-16-28)26(36)33-24-13-17-34(18-14-24)19-21-7-3-1-4-8-21/h1,3-4,7-12,24-25H,2,5-6,13-20H2,(H,33,36)/t25-/m0/s1
InChIKeyGKYPSTWIHLMYES-VWLOTQADSA-N
XLogP4.99
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide (CID 93019123) is (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is O=C(NC1CCN(Cc2ccccc2)CC1)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is GKYPSTWIHLMYES-VWLOTQADSA-N. The full InChI is InChI=1S/C29H34F3N3O3/c30-29(31,32)23-11-9-22(10-12-23)27(37)35-25(20-38-28(35)15-5-2-6-16-28)26(36)33-24-13-17-34(18-14-24)19-21-7-3-1-4-8-21/h1,3-4,7-12,24-25H,2,5-6,13-20H2,(H,33,36)/t25-/m0/s1.
What are the key properties of (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(1-benzylpiperidin-4-yl)-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 93019123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).