6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one

C25H25F3N6O3 — CID 57331214

IUPAC6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(F)(F)F)Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)22-15-19-13-18(3-6-21(19)24(36)37-22)7-8-32-9-11-33(12-10-32)23(35)14-17-1-4-20(5-2-17)34-16-29-30-31-34/h1-6,13,16,22H,7-12,14-15H2
InChIKeyDGBMQYYMXQNGNO-UHFFFAOYSA-N
MW514.51 g/mol
LogP2.24
Rot. Bonds6

About 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one

6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one (PubChem CID 57331214) has the molecular formula C25H25F3N6O3 and a molecular weight of 514.51 g/mol. Its IUPAC name is 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one
PubChem CID57331214
Molecular FormulaC25H25F3N6O3
Molecular Weight514.51 g/mol
Exact Mass514.19
IUPAC Name6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one
SMILESO=C1OC(C(F)(F)F)Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIInChI=1S/C25H25F3N6O3/c26-25(27,28)22-15-19-13-18(3-6-21(19)24(36)37-22)7-8-32-9-11-33(12-10-32)23(35)14-17-1-4-20(5-2-17)34-16-29-30-31-34/h1-6,13,16,22H,7-12,14-15H2
InChIKeyDGBMQYYMXQNGNO-UHFFFAOYSA-N
XLogP2.24
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.51
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one?
The IUPAC name of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one (CID 57331214) is 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one?
The canonical SMILES for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one is O=C1OC(C(F)(F)F)Cc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21.
What is the InChIKey of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one?
The InChIKey is DGBMQYYMXQNGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N6O3/c26-25(27,28)22-15-19-13-18(3-6-21(19)24(36)37-22)7-8-32-9-11-33(12-10-32)23(35)14-17-1-4-20(5-2-17)34-16-29-30-31-34/h1-6,13,16,22H,7-12,14-15H2.
What are the key properties of 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one?
6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one has a molecular weight of 514.51 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[2-[4-(tetrazol-1-yl)phenyl]acetyl]piperazin-1-yl]ethyl]-3-(trifluoromethyl)-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 57331214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).