N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide

C30H26ClF5N4O4S — CID 18766347

IUPACN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
SMILESCC(SC1COC(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C30H26ClF5N4O4S/c1-17(29(42,14-40-16-37-15-38-40)23-8-7-21(32)11-25(23)33)45-22-12-43-28(44-13-22)19-4-2-18(3-5-19)27(41)39-26-9-6-20(10-24(26)31)30(34,35)36/h2-11,15-17,22,28,42H,12-14H2,1H3,(H,39,41)
InChIKeyKXRLDBKXQNEQOQ-UHFFFAOYSA-N
MW669.07 g/mol
LogP6.60
Rot. Bonds9

About N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide

N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide (PubChem CID 18766347) has the molecular formula C30H26ClF5N4O4S and a molecular weight of 669.07 g/mol. Its IUPAC name is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
PubChem CID18766347
Molecular FormulaC30H26ClF5N4O4S
Molecular Weight669.07 g/mol
Exact Mass668.13
IUPAC NameN-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
SMILESCC(SC1COC(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C30H26ClF5N4O4S/c1-17(29(42,14-40-16-37-15-38-40)23-8-7-21(32)11-25(23)33)45-22-12-43-28(44-13-22)19-4-2-18(3-5-19)27(41)39-26-9-6-20(10-24(26)31)30(34,35)36/h2-11,15-17,22,28,42H,12-14H2,1H3,(H,39,41)
InChIKeyKXRLDBKXQNEQOQ-UHFFFAOYSA-N
XLogP6.60
TPSA98.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.07
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide with MolForge

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Related Compounds

4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-methylphenyl)benzamide
CID 44572454
N-(4-cyano-2-fluorophenyl)-4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
CID 44572460
4-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-(4-nitrophenyl)benzamide
CID 59098220
N-(4-chlorophenyl)-4-[5-[(2R,3R)-3-(4-ethyl-2-fluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide
CID 142088036
6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]-N-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]naphthalene-2-carboxamide
CID 18766329
N-(4-cyanophenyl)-6-[5-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]naphthalene-2-carboxamide
CID 20605133
(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)-4-[2-[4-(trifluoromethyl)phenyl]-1,3-dioxan-5-yl]butan-2-ol
CID 44572080
2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)-3-[[2-[(E)-4-[4-(trifluoromethyl)phenyl]but-1-en-3-ynyl]-1,3-dioxan-5-yl]sulfanyl]butan-2-ol
CID 18363336
N-(4-cyanophenyl)-4-[5-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]benzamide
CID 10483190
6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]-N-(4-fluorophenyl)naphthalene-2-carboxamide
CID 18766345
(2R,3R)-3-[[2-[(1E,3E)-4-(4-chlorophenyl)buta-1,3-dienyl]-1,3-dioxan-5-yl]sulfanyl]-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10792398
(2R,3R)-2-(2,4-difluorophenyl)-3-[[2-[(E)-2-(4-methylsulfanylphenyl)ethenyl]-1,3-dioxan-5-yl]sulfanyl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 10768273

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide?
The IUPAC name of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide (CID 18766347) is N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide.
What is the SMILES notation for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide?
The canonical SMILES for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide is CC(SC1COC(c2ccc(C(=O)Nc3ccc(C(F)(F)F)cc3Cl)cc2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide?
The InChIKey is KXRLDBKXQNEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF5N4O4S/c1-17(29(42,14-40-16-37-15-38-40)23-8-7-21(32)11-25(23)33)45-22-12-43-28(44-13-22)19-4-2-18(3-5-19)27(41)39-26-9-6-20(10-24(26)31)30(34,35)36/h2-11,15-17,22,28,42H,12-14H2,1H3,(H,39,41).
What are the key properties of N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide?
N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide has a molecular weight of 669.07 g/mol, XLogP of 6.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(trifluoromethyl)phenyl]-4-[5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]sulfanyl-1,3-dioxan-2-yl]benzamide is sourced from PubChem (CID 18766347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).