N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

C34H34ClF3N4O5 — CID 177097909

IUPACN-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCOC1C(C(=O)N(C)c2cc(Cl)ccc2C(C)(C)C)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C34H34ClF3N4O5/c1-34(2,3)21-12-11-20(35)15-25(21)41(4)32(43)31-30(44-5)28(29-26(46-31)17-45-33(47-29)18-9-7-6-8-10-18)42-16-24(39-40-42)19-13-22(36)27(38)23(37)14-19/h6-16,26,28-31,33H,17H2,1-5H3
InChIKeyOPNSVUCQIOJGEG-UHFFFAOYSA-N
MW671.12 g/mol
LogP6.41
Rot. Bonds6

About N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide

N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (PubChem CID 177097909) has the molecular formula C34H34ClF3N4O5 and a molecular weight of 671.12 g/mol. Its IUPAC name is N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.

Molecular Properties

Compound NameN-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
PubChem CID177097909
Molecular FormulaC34H34ClF3N4O5
Molecular Weight671.12 g/mol
Exact Mass670.22
IUPAC NameN-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
SMILESCOC1C(C(=O)N(C)c2cc(Cl)ccc2C(C)(C)C)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1
InChIInChI=1S/C34H34ClF3N4O5/c1-34(2,3)21-12-11-20(35)15-25(21)41(4)32(43)31-30(44-5)28(29-26(46-31)17-45-33(47-29)18-9-7-6-8-10-18)42-16-24(39-40-42)19-13-22(36)27(38)23(37)14-19/h6-16,26,28-31,33H,17H2,1-5H3
InChIKeyOPNSVUCQIOJGEG-UHFFFAOYSA-N
XLogP6.41
TPSA87.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.12
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide with MolForge

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Related Compounds

methyl (4aR,6R,7R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 142552200
(2S,4aR,6R,7R,8R,8aR)-7-methoxy-N-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 155194091
methyl (2S)-2-[(8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-[(4-chlorophenyl)methoxy]acetate
CID 163870254
2-[[(6R,7S,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-4-chlorobenzonitrile
CID 166951119
(4aR,6R,7R,8R,8aR)-8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylic acid
CID 157041238
azetidin-1-yl-[4-chloro-2-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]phenyl]methanone
CID 166951213
8-[4-(3-fluorophenyl)triazol-1-yl]-7-methoxy-N-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide
CID 175841014
methyl (4aR,6R,7R,8R,8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxylate
CID 156682871
3-chloro-5-[[7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]pyridine
CID 166951218
(2R)-2-[(6R,8R,8aR)-7-methoxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-2-phenylmethoxyethanol
CID 167424593
4-chloro-2-[[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]sulfanyl]-N,N-dimethylbenzamide
CID 166881694
methyl 2-[7-hydroxy-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]acetate
CID 155005702

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The IUPAC name of N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide (CID 177097909) is N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide.
What is the SMILES notation for N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The canonical SMILES for N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is COC1C(C(=O)N(C)c2cc(Cl)ccc2C(C)(C)C)OC2COC(c3ccccc3)OC2C1n1cc(-c2cc(F)c(F)c(F)c2)nn1.
What is the InChIKey of N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
The InChIKey is OPNSVUCQIOJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClF3N4O5/c1-34(2,3)21-12-11-20(35)15-25(21)41(4)32(43)31-30(44-5)28(29-26(46-31)17-45-33(47-29)18-9-7-6-8-10-18)42-16-24(39-40-42)19-13-22(36)27(38)23(37)14-19/h6-16,26,28-31,33H,17H2,1-5H3.
What are the key properties of N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide?
N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide has a molecular weight of 671.12 g/mol, XLogP of 6.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-tert-butyl-5-chlorophenyl)-7-methoxy-N-methyl-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6-carboxamide is sourced from PubChem (CID 177097909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).