(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C24H31F3N4O5 — CID 58232205

IUPAC(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O5/c1-16-21(34)29(11-2-3-20(33)30-12-10-23(8-9-23)19(32)15-30)13-14-31(16)22(35)28-17-4-6-18(7-5-17)36-24(25,26)27/h4-7,16,19,32H,2-3,8-15H2,1H3,(H,28,35)/t16-,19+/m0/s1
InChIKeyOIZPMEYCJGKETA-QFBILLFUSA-N
MW512.53 g/mol
LogP2.80
Rot. Bonds6

About (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 58232205) has the molecular formula C24H31F3N4O5 and a molecular weight of 512.53 g/mol. Its IUPAC name is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID58232205
Molecular FormulaC24H31F3N4O5
Molecular Weight512.53 g/mol
Exact Mass512.22
IUPAC Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H31F3N4O5/c1-16-21(34)29(11-2-3-20(33)30-12-10-23(8-9-23)19(32)15-30)13-14-31(16)22(35)28-17-4-6-18(7-5-17)36-24(25,26)27/h4-7,16,19,32H,2-3,8-15H2,1H3,(H,28,35)/t16-,19+/m0/s1
InChIKeyOIZPMEYCJGKETA-QFBILLFUSA-N
XLogP2.80
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.53
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide with MolForge

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Related Compounds

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52913245
(2S)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 52913367
1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
CID 75951831
(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
CID 58232164
(2S)-N-(3-chlorophenyl)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 44612250
1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methyl-4-[3-(trifluoromethoxy)phenyl]piperazin-2-one
CID 59159287
(2S)-N-(3,4-dichlorophenyl)-4-[3-(4-hydroxy-4-methylpiperidin-1-yl)-3-oxopropyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 58232093
(3S,5R)-3,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 51944394
4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-1,4-diazepan-5-one
CID 67074051
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
(3S)-3-methyl-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 104976383
4-(4-acetylpiperazin-1-yl)-4-oxo-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 8777313

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 58232205) is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is OIZPMEYCJGKETA-QFBILLFUSA-N. The full InChI is InChI=1S/C24H31F3N4O5/c1-16-21(34)29(11-2-3-20(33)30-12-10-23(8-9-23)19(32)15-30)13-14-31(16)22(35)28-17-4-6-18(7-5-17)36-24(25,26)27/h4-7,16,19,32H,2-3,8-15H2,1H3,(H,28,35)/t16-,19+/m0/s1.
What are the key properties of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 58232205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).