(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one

C25H30ClF4N3O4 — CID 58232073

IUPAC(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CC[C@@H](F)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H30ClF4N3O4/c1-15-22(36)31(8-4-19(27)23(37)32-9-7-24(5-6-24)20(34)14-32)10-11-33(15)21(35)13-16-2-3-17(18(26)12-16)25(28,29)30/h2-3,12,15,19-20,34H,4-11,13-14H2,1H3/t15-,19+,20+/m0/s1
InChIKeyFNZUPBCFUCRUMJ-CWFSZBLJSA-N
MW547.98 g/mol
LogP3.06
Rot. Bonds6

About (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one

(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (PubChem CID 58232073) has the molecular formula C25H30ClF4N3O4 and a molecular weight of 547.98 g/mol. Its IUPAC name is (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
PubChem CID58232073
Molecular FormulaC25H30ClF4N3O4
Molecular Weight547.98 g/mol
Exact Mass547.19
IUPAC Name(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CC[C@@H](F)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H30ClF4N3O4/c1-15-22(36)31(8-4-19(27)23(37)32-9-7-24(5-6-24)20(34)14-32)10-11-33(15)21(35)13-16-2-3-17(18(26)12-16)25(28,29)30/h2-3,12,15,19-20,34H,4-11,13-14H2,1H3/t15-,19+,20+/m0/s1
InChIKeyFNZUPBCFUCRUMJ-CWFSZBLJSA-N
XLogP3.06
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.98
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (CID 58232073) is (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(CC[C@@H](F)C(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The InChIKey is FNZUPBCFUCRUMJ-CWFSZBLJSA-N. The full InChI is InChI=1S/C25H30ClF4N3O4/c1-15-22(36)31(8-4-19(27)23(37)32-9-7-24(5-6-24)20(34)14-32)10-11-33(15)21(35)13-16-2-3-17(18(26)12-16)25(28,29)30/h2-3,12,15,19-20,34H,4-11,13-14H2,1H3/t15-,19+,20+/m0/s1.
What are the key properties of (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
(3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one has a molecular weight of 547.98 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[3-chloro-4-(trifluoromethyl)phenyl]acetyl]-1-[(3R)-3-fluoro-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 58232073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).