4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one

C27H22F3N7O2 — CID 54014157

IUPAC4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O2/c1-2-5-19-16-37(23-7-4-3-6-21(23)24(38)27(28,29)30)26(39)36(19)15-17-8-10-18(11-9-17)20-12-13-31-14-22(20)25-32-34-35-33-25/h3-4,6-14,16H,2,5,15H2,1H3,(H,32,33,34,35)
InChIKeyKULNSWPYLCTTTG-UHFFFAOYSA-N
MW533.51 g/mol
LogP4.63
Rot. Bonds8

About 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one

4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (PubChem CID 54014157) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
PubChem CID54014157
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O2/c1-2-5-19-16-37(23-7-4-3-6-21(23)24(38)27(28,29)30)26(39)36(19)15-17-8-10-18(11-9-17)20-12-13-31-14-22(20)25-32-34-35-33-25/h3-4,6-14,16H,2,5,15H2,1H3,(H,32,33,34,35)
InChIKeyKULNSWPYLCTTTG-UHFFFAOYSA-N
XLogP4.63
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The IUPAC name of 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (CID 54014157) is 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is CCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccncc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The InChIKey is KULNSWPYLCTTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-2-5-19-16-37(23-7-4-3-6-21(23)24(38)27(28,29)30)26(39)36(19)15-17-8-10-18(11-9-17)20-12-13-31-14-22(20)25-32-34-35-33-25/h3-4,6-14,16H,2,5,15H2,1H3,(H,32,33,34,35).
What are the key properties of 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one has a molecular weight of 533.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-4-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is sourced from PubChem (CID 54014157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).