[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid

C35H31Cl3F2N8O7 — CID 146628784

IUPAC[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid
SMILESCc1nc([C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2C(CCNC(=O)O)NC(=O)O)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C35H31Cl3F2N8O7/c1-16-42-32(48(45-16)25-13-19(36)7-8-20(25)37)31-27(23(43-35(51)52)9-10-41-34(49)50)29(30-26(54-31)15-53-33(55-30)17-5-3-2-4-6-17)47-14-24(44-46-47)18-11-21(39)28(38)22(40)12-18/h2-8,11-14,23,26-27,29-31,33,41,43H,9-10,15H2,1H3,(H,49,50)(H,51,52)/t23?,26-,27-,29+,30+,31+,33+/m1/s1
InChIKeyFHHOLWHOJJYSNQ-PWPLMGIVSA-N
MW820.04 g/mol
LogP6.78
Rot. Bonds10

About [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid

[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid (PubChem CID 146628784) has the molecular formula C35H31Cl3F2N8O7 and a molecular weight of 820.04 g/mol. Its IUPAC name is [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid.

Molecular Properties

Compound Name[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid
PubChem CID146628784
Molecular FormulaC35H31Cl3F2N8O7
Molecular Weight820.04 g/mol
Exact Mass818.13
IUPAC Name[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid
SMILESCc1nc([C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2C(CCNC(=O)O)NC(=O)O)n(-c2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C35H31Cl3F2N8O7/c1-16-42-32(48(45-16)25-13-19(36)7-8-20(25)37)31-27(23(43-35(51)52)9-10-41-34(49)50)29(30-26(54-31)15-53-33(55-30)17-5-3-2-4-6-17)47-14-24(44-46-47)18-11-21(39)28(38)22(40)12-18/h2-8,11-14,23,26-27,29-31,33,41,43H,9-10,15H2,1H3,(H,49,50)(H,51,52)/t23?,26-,27-,29+,30+,31+,33+/m1/s1
InChIKeyFHHOLWHOJJYSNQ-PWPLMGIVSA-N
XLogP6.78
TPSA187.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.04
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid?
The IUPAC name of [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid (CID 146628784) is [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid.
What is the SMILES notation for [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid?
The canonical SMILES for [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid is Cc1nc([C@H]2O[C@@H]3CO[C@H](c4ccccc4)O[C@@H]3[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@H]2C(CCNC(=O)O)NC(=O)O)n(-c2cc(Cl)ccc2Cl)n1.
What is the InChIKey of [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid?
The InChIKey is FHHOLWHOJJYSNQ-PWPLMGIVSA-N. The full InChI is InChI=1S/C35H31Cl3F2N8O7/c1-16-42-32(48(45-16)25-13-19(36)7-8-20(25)37)31-27(23(43-35(51)52)9-10-41-34(49)50)29(30-26(54-31)15-53-33(55-30)17-5-3-2-4-6-17)47-14-24(44-46-47)18-11-21(39)28(38)22(40)12-18/h2-8,11-14,23,26-27,29-31,33,41,43H,9-10,15H2,1H3,(H,49,50)(H,51,52)/t23?,26-,27-,29+,30+,31+,33+/m1/s1.
What are the key properties of [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid?
[1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid has a molecular weight of 820.04 g/mol, XLogP of 6.78, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S,4aR,6S,7R,8S,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]-3-(carboxyamino)propyl]carbamic acid is sourced from PubChem (CID 146628784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).