3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

C19H15F5N4O2 — CID 59539759

IUPAC3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc(C(O)C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C19H15F5N4O2/c1-9(17-25-8-26-28-17)27-18(30)13-5-11(10-2-3-14(20)15(21)7-10)4-12(6-13)16(29)19(22,23)24/h2-9,16,29H,1H3,(H,27,30)(H,25,26,28)/t9-,16?/m0/s1
InChIKeyDOOBIGNQCULHQW-XUOZKRPMSA-N
MW426.35 g/mol
LogP3.84
Rot. Bonds5

About 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide

3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (PubChem CID 59539759) has the molecular formula C19H15F5N4O2 and a molecular weight of 426.35 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
PubChem CID59539759
Molecular FormulaC19H15F5N4O2
Molecular Weight426.35 g/mol
Exact Mass426.11
IUPAC Name3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
SMILESC[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc(C(O)C(F)(F)F)c1)c1ncn[nH]1
InChIInChI=1S/C19H15F5N4O2/c1-9(17-25-8-26-28-17)27-18(30)13-5-11(10-2-3-14(20)15(21)7-10)4-12(6-13)16(29)19(22,23)24/h2-9,16,29H,1H3,(H,27,30)(H,25,26,28)/t9-,16?/m0/s1
InChIKeyDOOBIGNQCULHQW-XUOZKRPMSA-N
XLogP3.84
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-methylphenyl)-N-[(1R)-1-(1,3-oxazol-2-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 59539723
2-fluoro-5-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 113246898
2-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]acetamide
CID 103716336
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 103725771
3-(3,4-difluorophenyl)sulfanyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
CID 103725841
3-(5-fluoro-2-pyridinyl)-N-[(1R)-1-(6-oxo-1H-pyridin-3-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714371
1-[(2R)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1R)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341735
1-[(2S)-4-(3,4-difluorophenyl)butan-2-yl]-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]urea
CID 97341732
3-(5-fluoro-2-pyridinyl)-N-(1-pyridin-3-ylethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide
CID 138714346
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]naphthalene-2-carboxamide
CID 103716304
4-bromo-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 103722970
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]thiophene-3-carboxamide
CID 103716265

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide (CID 59539759) is 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is C[C@H](NC(=O)c1cc(-c2ccc(F)c(F)c2)cc(C(O)C(F)(F)F)c1)c1ncn[nH]1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
The InChIKey is DOOBIGNQCULHQW-XUOZKRPMSA-N. The full InChI is InChI=1S/C19H15F5N4O2/c1-9(17-25-8-26-28-17)27-18(30)13-5-11(10-2-3-14(20)15(21)7-10)4-12(6-13)16(29)19(22,23)24/h2-9,16,29H,1H3,(H,27,30)(H,25,26,28)/t9-,16?/m0/s1.
What are the key properties of 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide?
3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide has a molecular weight of 426.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]-5-(2,2,2-trifluoro-1-hydroxyethyl)benzamide is sourced from PubChem (CID 59539759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).