(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one

C24H29F6N3O3 — CID 58232106

IUPAC(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H29F6N3O3/c1-15-21(36)31(9-2-3-20(35)32-10-8-22(6-7-22)19(34)14-32)11-12-33(15)16-4-5-17(23(25,26)27)18(13-16)24(28,29)30/h4-5,13,15,19,34H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyDSELWASRIVUMEA-HNAYVOBHSA-N
MW521.50 g/mol
LogP3.91
Rot. Bonds5

About (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one

(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (PubChem CID 58232106) has the molecular formula C24H29F6N3O3 and a molecular weight of 521.50 g/mol. Its IUPAC name is (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
PubChem CID58232106
Molecular FormulaC24H29F6N3O3
Molecular Weight521.50 g/mol
Exact Mass521.21
IUPAC Name(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C24H29F6N3O3/c1-15-21(36)31(9-2-3-20(35)32-10-8-22(6-7-22)19(34)14-32)11-12-33(15)16-4-5-17(23(25,26)27)18(13-16)24(28,29)30/h4-5,13,15,19,34H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyDSELWASRIVUMEA-HNAYVOBHSA-N
XLogP3.91
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[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-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (CID 58232106) is (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[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-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The InChIKey is DSELWASRIVUMEA-HNAYVOBHSA-N. The full InChI is InChI=1S/C24H29F6N3O3/c1-15-21(36)31(9-2-3-20(35)32-10-8-22(6-7-22)19(34)14-32)11-12-33(15)16-4-5-17(23(25,26)27)18(13-16)24(28,29)30/h4-5,13,15,19,34H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
(3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one has a molecular weight of 521.50 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3,4-bis(trifluoromethyl)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 58232106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).