1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

C30H36ClF4N3O3 — CID 146435317

IUPAC1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCCC[C@H](CCC)Cc1c(Cl)cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3CC(O)C3)C2=O)c1F
InChIInChI=1S/C30H36ClF4N3O3/c1-3-5-7-18(6-4-2)12-23-24(31)15-36-28(26(23)32)38-17-25(40)37(27(29(38)41)20-13-22(39)14-20)16-19-8-10-21(11-9-19)30(33,34)35/h8-11,15,18,20,22,27,39H,3-7,12-14,16-17H2,1-2H3/t18-,20?,22?,27?/m0/s1
InChIKeyIIQAWKMIBYVEJJ-OWMBINTFSA-N
MW598.08 g/mol
LogP6.56
Rot. Bonds11

About 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione

1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (PubChem CID 146435317) has the molecular formula C30H36ClF4N3O3 and a molecular weight of 598.08 g/mol. Its IUPAC name is 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
PubChem CID146435317
Molecular FormulaC30H36ClF4N3O3
Molecular Weight598.08 g/mol
Exact Mass597.24
IUPAC Name1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
SMILESCCCC[C@H](CCC)Cc1c(Cl)cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3CC(O)C3)C2=O)c1F
InChIInChI=1S/C30H36ClF4N3O3/c1-3-5-7-18(6-4-2)12-23-24(31)15-36-28(26(23)32)38-17-25(40)37(27(29(38)41)20-13-22(39)14-20)16-19-8-10-21(11-9-19)30(33,34)35/h8-11,15,18,20,22,27,39H,3-7,12-14,16-17H2,1-2H3/t18-,20?,22?,27?/m0/s1
InChIKeyIIQAWKMIBYVEJJ-OWMBINTFSA-N
XLogP6.56
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.08
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The IUPAC name of 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione (CID 146435317) is 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione.
What is the SMILES notation for 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The canonical SMILES for 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is CCCC[C@H](CCC)Cc1c(Cl)cnc(N2CC(=O)N(Cc3ccc(C(F)(F)F)cc3)C(C3CC(O)C3)C2=O)c1F.
What is the InChIKey of 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
The InChIKey is IIQAWKMIBYVEJJ-OWMBINTFSA-N. The full InChI is InChI=1S/C30H36ClF4N3O3/c1-3-5-7-18(6-4-2)12-23-24(31)15-36-28(26(23)32)38-17-25(40)37(27(29(38)41)20-13-22(39)14-20)16-19-8-10-21(11-9-19)30(33,34)35/h8-11,15,18,20,22,27,39H,3-7,12-14,16-17H2,1-2H3/t18-,20?,22?,27?/m0/s1.
What are the key properties of 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione?
1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione has a molecular weight of 598.08 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-3-fluoro-4-[(2S)-2-propylhexyl]-2-pyridinyl]-3-(3-hydroxycyclobutyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione is sourced from PubChem (CID 146435317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).