2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid

C27H34F3N5O4 — CID 167147648

IUPAC2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid
SMILESCN1NC(c2ccc(C(F)(F)F)cc2)=NNC1N1CCC(c2ccc(OCCCCOCC(=O)O)cc2)CC1
InChIInChI=1S/C27H34F3N5O4/c1-34-26(32-31-25(33-34)21-4-8-22(9-5-21)27(28,29)30)35-14-12-20(13-15-35)19-6-10-23(11-7-19)39-17-3-2-16-38-18-24(36)37/h4-11,20,26,32H,2-3,12-18H2,1H3,(H,31,33)(H,36,37)
InChIKeyXMAYUTLOSOBYEB-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.83
Rot. Bonds11

About 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid

2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid (PubChem CID 167147648) has the molecular formula C27H34F3N5O4 and a molecular weight of 549.59 g/mol. Its IUPAC name is 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid
PubChem CID167147648
Molecular FormulaC27H34F3N5O4
Molecular Weight549.59 g/mol
Exact Mass549.26
IUPAC Name2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid
SMILESCN1NC(c2ccc(C(F)(F)F)cc2)=NNC1N1CCC(c2ccc(OCCCCOCC(=O)O)cc2)CC1
InChIInChI=1S/C27H34F3N5O4/c1-34-26(32-31-25(33-34)21-4-8-22(9-5-21)27(28,29)30)35-14-12-20(13-15-35)19-6-10-23(11-7-19)39-17-3-2-16-38-18-24(36)37/h4-11,20,26,32H,2-3,12-18H2,1H3,(H,31,33)(H,36,37)
InChIKeyXMAYUTLOSOBYEB-UHFFFAOYSA-N
XLogP3.83
TPSA98.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid?
The IUPAC name of 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid (CID 167147648) is 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid?
The canonical SMILES for 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid is CN1NC(c2ccc(C(F)(F)F)cc2)=NNC1N1CCC(c2ccc(OCCCCOCC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid?
The InChIKey is XMAYUTLOSOBYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O4/c1-34-26(32-31-25(33-34)21-4-8-22(9-5-21)27(28,29)30)35-14-12-20(13-15-35)19-6-10-23(11-7-19)39-17-3-2-16-38-18-24(36)37/h4-11,20,26,32H,2-3,12-18H2,1H3,(H,31,33)(H,36,37).
What are the key properties of 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid?
2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid has a molecular weight of 549.59 g/mol, XLogP of 3.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-[2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-1,2,4,5-tetrazin-3-yl]piperidin-4-yl]phenoxy]butoxy]acetic acid is sourced from PubChem (CID 167147648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).