(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one

C21H22F6N2O4 — CID 93018068

IUPAC(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC3(CC2)OCCO3)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2O4/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-29-12-14(9-17(29)30)18(31)28-3-1-19(2-4-28)32-5-6-33-19/h7-8,10,14H,1-6,9,11-12H2/t14-/m0/s1
InChIKeyYAKHFTVKZFVLTA-AWEZNQCLSA-N
MW480.41 g/mol
LogP3.44
Rot. Bonds3

About (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one

(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one (PubChem CID 93018068) has the molecular formula C21H22F6N2O4 and a molecular weight of 480.41 g/mol. Its IUPAC name is (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
PubChem CID93018068
Molecular FormulaC21H22F6N2O4
Molecular Weight480.41 g/mol
Exact Mass480.15
IUPAC Name(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
SMILESO=C1C[C@H](C(=O)N2CCC3(CC2)OCCO3)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H22F6N2O4/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-29-12-14(9-17(29)30)18(31)28-3-1-19(2-4-28)32-5-6-33-19/h7-8,10,14H,1-6,9,11-12H2/t14-/m0/s1
InChIKeyYAKHFTVKZFVLTA-AWEZNQCLSA-N
XLogP3.44
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.41
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one
CID 46109822
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109796
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(2-fluorophenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 46109813
4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(3-phenylpropyl)pyrrolidin-2-one
CID 113185301
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 55891693
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 119410591
4-(4-phenylpiperidine-1-carbonyl)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 143724939
(4S)-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-1-(2-ethylphenyl)pyrrolidin-2-one
CID 35436216
(3S)-N-benzyl-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 93018032
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
CID 120655849
1-[[3-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 47039174
1-[5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 55757120

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one?
The IUPAC name of (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one (CID 93018068) is (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one is O=C1C[C@H](C(=O)N2CCC3(CC2)OCCO3)CN1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one?
The InChIKey is YAKHFTVKZFVLTA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F6N2O4/c22-20(23,24)15-7-13(8-16(10-15)21(25,26)27)11-29-12-14(9-17(29)30)18(31)28-3-1-19(2-4-28)32-5-6-33-19/h7-8,10,14H,1-6,9,11-12H2/t14-/m0/s1.
What are the key properties of (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one?
(4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one has a molecular weight of 480.41 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 93018068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).