N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide

C35H27F6N5O4 — CID 20605135

IUPACN-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide
SMILESCC(CC1COC(c2ccc3cc(C(=O)Nc4c(F)c(F)c(C#N)c(F)c4F)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C35H27F6N5O4/c1-18(35(48,15-46-17-43-16-44-46)26-7-6-24(36)11-27(26)37)8-19-13-49-34(50-14-19)23-5-3-20-9-22(4-2-21(20)10-23)33(47)45-32-30(40)28(38)25(12-42)29(39)31(32)41/h2-7,9-11,16-19,34,48H,8,13-15H2,1H3,(H,45,47)
InChIKeyZHLIJBMAAIRQHA-UHFFFAOYSA-N
MW695.62 g/mol
LogP6.67
Rot. Bonds9

About N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide

N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide (PubChem CID 20605135) has the molecular formula C35H27F6N5O4 and a molecular weight of 695.62 g/mol. Its IUPAC name is N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide
PubChem CID20605135
Molecular FormulaC35H27F6N5O4
Molecular Weight695.62 g/mol
Exact Mass695.20
IUPAC NameN-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide
SMILESCC(CC1COC(c2ccc3cc(C(=O)Nc4c(F)c(F)c(C#N)c(F)c4F)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C35H27F6N5O4/c1-18(35(48,15-46-17-43-16-44-46)26-7-6-24(36)11-27(26)37)8-19-13-49-34(50-14-19)23-5-3-20-9-22(4-2-21(20)10-23)33(47)45-32-30(40)28(38)25(12-42)29(39)31(32)41/h2-7,9-11,16-19,34,48H,8,13-15H2,1H3,(H,45,47)
InChIKeyZHLIJBMAAIRQHA-UHFFFAOYSA-N
XLogP6.67
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.62
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide?
The IUPAC name of N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide (CID 20605135) is N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide?
The canonical SMILES for N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide is CC(CC1COC(c2ccc3cc(C(=O)Nc4c(F)c(F)c(C#N)c(F)c4F)ccc3c2)OC1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide?
The InChIKey is ZHLIJBMAAIRQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F6N5O4/c1-18(35(48,15-46-17-43-16-44-46)26-7-6-24(36)11-27(26)37)8-19-13-49-34(50-14-19)23-5-3-20-9-22(4-2-21(20)10-23)33(47)45-32-30(40)28(38)25(12-42)29(39)31(32)41/h2-7,9-11,16-19,34,48H,8,13-15H2,1H3,(H,45,47).
What are the key properties of N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide?
N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide has a molecular weight of 695.62 g/mol, XLogP of 6.67, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2,3,5,6-tetrafluorophenyl)-6-[5-[3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butyl]-1,3-dioxan-2-yl]naphthalene-2-carboxamide is sourced from PubChem (CID 20605135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).