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

C34H29F2N5O4S — CID 20605133

IUPACN-(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
SMILESC[C@@H](SC1COC(c2ccc3cc(C(=O)Nc4ccc(C#N)cc4)ccc3c2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C34H29F2N5O4S/c1-21(34(43,18-41-20-38-19-39-41)30-11-8-27(35)14-31(30)36)46-29-16-44-33(45-17-29)26-7-5-23-12-25(6-4-24(23)13-26)32(42)40-28-9-2-22(15-37)3-10-28/h2-14,19-21,29,33,43H,16-18H2,1H3,(H,40,42)/t21-,29?,33?,34-/m1/s1
InChIKeyWKWRYKWEDIAFHI-FFTBAOTISA-N
MW641.70 g/mol
LogP5.96
Rot. Bonds9

About 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

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 (PubChem CID 20605133) has the molecular formula C34H29F2N5O4S and a molecular weight of 641.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID20605133
Molecular FormulaC34H29F2N5O4S
Molecular Weight641.70 g/mol
Exact Mass641.19
IUPAC NameN-(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
SMILESC[C@@H](SC1COC(c2ccc3cc(C(=O)Nc4ccc(C#N)cc4)ccc3c2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C34H29F2N5O4S/c1-21(34(43,18-41-20-38-19-39-41)30-11-8-27(35)14-31(30)36)46-29-16-44-33(45-17-29)26-7-5-23-12-25(6-4-24(23)13-26)32(42)40-28-9-2-22(15-37)3-10-28/h2-14,19-21,29,33,43H,16-18H2,1H3,(H,40,42)/t21-,29?,33?,34-/m1/s1
InChIKeyWKWRYKWEDIAFHI-FFTBAOTISA-N
XLogP5.96
TPSA122.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.70
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](SC1COC(c2ccc3cc(C(=O)Nc4ccc(C#N)cc4)ccc3c2)OC1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 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?
The InChIKey is WKWRYKWEDIAFHI-FFTBAOTISA-N. The full InChI is InChI=1S/C34H29F2N5O4S/c1-21(34(43,18-41-20-38-19-39-41)30-11-8-27(35)14-31(30)36)46-29-16-44-33(45-17-29)26-7-5-23-12-25(6-4-24(23)13-26)32(42)40-28-9-2-22(15-37)3-10-28/h2-14,19-21,29,33,43H,16-18H2,1H3,(H,40,42)/t21-,29?,33?,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 641.70 g/mol, XLogP of 5.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20605133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).