2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide

C22H22ClF3N6O — CID 87320521

IUPAC2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide
SMILESCc1c(F)c(F)c(Cl)c(C(=O)NC2CCC(CNc3nnnn3-c3ccccc3)CC2)c1F
InChIInChI=1S/C22H22ClF3N6O/c1-12-18(24)16(17(23)20(26)19(12)25)21(33)28-14-9-7-13(8-10-14)11-27-22-29-30-31-32(22)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyLYHDIFIEDKMSMO-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.44
Rot. Bonds6

About 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide

2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide (PubChem CID 87320521) has the molecular formula C22H22ClF3N6O and a molecular weight of 478.91 g/mol. Its IUPAC name is 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide
PubChem CID87320521
Molecular FormulaC22H22ClF3N6O
Molecular Weight478.91 g/mol
Exact Mass478.15
IUPAC Name2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide
SMILESCc1c(F)c(F)c(Cl)c(C(=O)NC2CCC(CNc3nnnn3-c3ccccc3)CC2)c1F
InChIInChI=1S/C22H22ClF3N6O/c1-12-18(24)16(17(23)20(26)19(12)25)21(33)28-14-9-7-13(8-10-14)11-27-22-29-30-31-32(22)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyLYHDIFIEDKMSMO-UHFFFAOYSA-N
XLogP4.44
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide?
The IUPAC name of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide (CID 87320521) is 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide.
What is the SMILES notation for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide?
The canonical SMILES for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide is Cc1c(F)c(F)c(Cl)c(C(=O)NC2CCC(CNc3nnnn3-c3ccccc3)CC2)c1F.
What is the InChIKey of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide?
The InChIKey is LYHDIFIEDKMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O/c1-12-18(24)16(17(23)20(26)19(12)25)21(33)28-14-9-7-13(8-10-14)11-27-22-29-30-31-32(22)15-5-3-2-4-6-15/h2-6,13-14H,7-11H2,1H3,(H,28,33)(H,27,29,31).
What are the key properties of 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide?
2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide has a molecular weight of 478.91 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4,6-trifluoro-5-methyl-N-[4-[[(1-phenyltetrazol-5-yl)amino]methyl]cyclohexyl]benzamide is sourced from PubChem (CID 87320521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).