N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide

C23H22F3N5O2 — CID 89173618

IUPACN-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide
SMILESCCC(C/C=C1/c2ccccc2Oc2cc(-c3nn[nH]n3)ccc21)N(CC)C(=O)C(F)(F)F
InChIInChI=1S/C23H22F3N5O2/c1-3-15(31(4-2)22(32)23(24,25)26)10-12-16-17-7-5-6-8-19(17)33-20-13-14(9-11-18(16)20)21-27-29-30-28-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,27,28,29,30)/b16-12-
InChIKeyISARLIACBKEOBJ-VBKFSLOCSA-N
MW457.46 g/mol
LogP4.98
Rot. Bonds6

About N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide

N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide (PubChem CID 89173618) has the molecular formula C23H22F3N5O2 and a molecular weight of 457.46 g/mol. Its IUPAC name is N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide.

Molecular Properties

Compound NameN-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide
PubChem CID89173618
Molecular FormulaC23H22F3N5O2
Molecular Weight457.46 g/mol
Exact Mass457.17
IUPAC NameN-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide
SMILESCCC(C/C=C1/c2ccccc2Oc2cc(-c3nn[nH]n3)ccc21)N(CC)C(=O)C(F)(F)F
InChIInChI=1S/C23H22F3N5O2/c1-3-15(31(4-2)22(32)23(24,25)26)10-12-16-17-7-5-6-8-19(17)33-20-13-14(9-11-18(16)20)21-27-29-30-28-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,27,28,29,30)/b16-12-
InChIKeyISARLIACBKEOBJ-VBKFSLOCSA-N
XLogP4.98
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide?
The IUPAC name of N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide (CID 89173618) is N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide.
What is the SMILES notation for N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide?
The canonical SMILES for N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide is CCC(C/C=C1/c2ccccc2Oc2cc(-c3nn[nH]n3)ccc21)N(CC)C(=O)C(F)(F)F.
What is the InChIKey of N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide?
The InChIKey is ISARLIACBKEOBJ-VBKFSLOCSA-N. The full InChI is InChI=1S/C23H22F3N5O2/c1-3-15(31(4-2)22(32)23(24,25)26)10-12-16-17-7-5-6-8-19(17)33-20-13-14(9-11-18(16)20)21-27-29-30-28-21/h5-9,11-13,15H,3-4,10H2,1-2H3,(H,27,28,29,30)/b16-12-.
What are the key properties of N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide?
N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide has a molecular weight of 457.46 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2,2-trifluoro-N-[(1Z)-1-[3-(2H-tetrazol-5-yl)xanthen-9-ylidene]pentan-3-yl]acetamide is sourced from PubChem (CID 89173618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).