4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide

C21H20ClF3N4O3 — CID 70244515

IUPAC4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide
SMILESCn1c(-c2ccc(C(=O)NCCO)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H20ClF3N4O3/c1-21(2,32-17-15(24)9-12(22)10-16(17)25)20-28-27-18(29(20)3)13-5-4-11(8-14(13)23)19(31)26-6-7-30/h4-5,8-10,30H,6-7H2,1-3H3,(H,26,31)
InChIKeyXTWJRCHMVFRWNW-UHFFFAOYSA-N
MW468.86 g/mol
LogP3.59
Rot. Bonds7

About 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide

4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide (PubChem CID 70244515) has the molecular formula C21H20ClF3N4O3 and a molecular weight of 468.86 g/mol. Its IUPAC name is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide.

Molecular Properties

Compound Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide
PubChem CID70244515
Molecular FormulaC21H20ClF3N4O3
Molecular Weight468.86 g/mol
Exact Mass468.12
IUPAC Name4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide
SMILESCn1c(-c2ccc(C(=O)NCCO)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F
InChIInChI=1S/C21H20ClF3N4O3/c1-21(2,32-17-15(24)9-12(22)10-16(17)25)20-28-27-18(29(20)3)13-5-4-11(8-14(13)23)19(31)26-6-7-30/h4-5,8-10,30H,6-7H2,1-3H3,(H,26,31)
InChIKeyXTWJRCHMVFRWNW-UHFFFAOYSA-N
XLogP3.59
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.86
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(chloromethyl)-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 123744641
4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]benzamide
CID 58244238
3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-cyclopropyl-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
CID 58243965
4-(4-chloro-2-fluorophenyl)-N-[2-(2-oxopyrrolidin-1-yl)ethyl]benzamide
CID 121497318
5-chloro-N-(2-hydroxyethyl)-2-methylbenzamide
CID 115532800
2-[[3-fluoro-4-(4-fluoro-2-methylphenyl)benzoyl]amino]ethyl carbamate
CID 75498506
5-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]-2,3-dihydroisoindol-1-one
CID 58243661
3,4-difluoro-N-[2-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 110711954
4-(2-fluoropropan-2-yloxy)-N-(2-hydroxyethyl)benzamide
CID 167046526
3,4-difluoro-N-[2-[3-(4-methoxyphenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]benzamide
CID 121078621
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
3-chloro-4-fluoro-N-[2-(3-hydroxypropylsulfanyl)ethyl]benzamide
CID 103800743

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide?
The IUPAC name of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide (CID 70244515) is 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide.
What is the SMILES notation for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide?
The canonical SMILES for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide is Cn1c(-c2ccc(C(=O)NCCO)cc2F)nnc1C(C)(C)Oc1c(F)cc(Cl)cc1F.
What is the InChIKey of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide?
The InChIKey is XTWJRCHMVFRWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O3/c1-21(2,32-17-15(24)9-12(22)10-16(17)25)20-28-27-18(29(20)3)13-5-4-11(8-14(13)23)19(31)26-6-7-30/h4-5,8-10,30H,6-7H2,1-3H3,(H,26,31).
What are the key properties of 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide?
4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide has a molecular weight of 468.86 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-4-methyl-1,2,4-triazol-3-yl]-3-fluoro-N-(2-hydroxyethyl)benzamide is sourced from PubChem (CID 70244515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).