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

C23H29ClF3N3O4 — CID 58232145

IUPAC(3S)-4-[4-chloro-3-(trifluoromethoxy)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(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C23H29ClF3N3O4/c1-15-21(33)28(9-2-3-20(32)29-10-8-22(6-7-22)19(31)14-29)11-12-30(15)16-4-5-17(24)18(13-16)34-23(25,26)27/h4-5,13,15,19,31H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyYMNMPPFWKKFPQJ-HNAYVOBHSA-N
MW503.95 g/mol
LogP3.43
Rot. Bonds6

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

(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (PubChem CID 58232145) has the molecular formula C23H29ClF3N3O4 and a molecular weight of 503.95 g/mol. Its IUPAC name is (3S)-4-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
PubChem CID58232145
Molecular FormulaC23H29ClF3N3O4
Molecular Weight503.95 g/mol
Exact Mass503.18
IUPAC Name(3S)-4-[4-chloro-3-(trifluoromethoxy)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(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C23H29ClF3N3O4/c1-15-21(33)28(9-2-3-20(32)29-10-8-22(6-7-22)19(31)14-29)11-12-30(15)16-4-5-17(24)18(13-16)34-23(25,26)27/h4-5,13,15,19,31H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyYMNMPPFWKKFPQJ-HNAYVOBHSA-N
XLogP3.43
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (CID 58232145) is (3S)-4-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)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-[4-chloro-3-(trifluoromethoxy)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(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The InChIKey is YMNMPPFWKKFPQJ-HNAYVOBHSA-N. The full InChI is InChI=1S/C23H29ClF3N3O4/c1-15-21(33)28(9-2-3-20(32)29-10-8-22(6-7-22)19(31)14-29)11-12-30(15)16-4-5-17(24)18(13-16)34-23(25,26)27/h4-5,13,15,19,31H,2-3,6-12,14H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one has a molecular weight of 503.95 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 58232145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).