(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C25H32ClF3N2O6S — CID 163627005

IUPAC(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4ccc(C(F)(F)F)cc4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)[C@H]1O
InChIInChI=1S/C25H32ClF3N2O6S/c1-11(26)16(22-19(33)18(32)20(34)24(37-22)38-2)31-23(35)17-21-14(10-30-17)9-13(7-8-36-21)12-3-5-15(6-4-12)25(27,28)29/h3-6,9,11,14,16-22,24,30,32-34H,7-8,10H2,1-2H3,(H,31,35)/t11-,14-,16+,17-,18?,19?,20+,21+,22+,24?/m0/s1
InChIKeyHSWILYAVMNMIOX-ZSRZTDKZSA-N
MW581.05 g/mol
LogP1.75
Rot. Bonds6

About (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 163627005) has the molecular formula C25H32ClF3N2O6S and a molecular weight of 581.05 g/mol. Its IUPAC name is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID163627005
Molecular FormulaC25H32ClF3N2O6S
Molecular Weight581.05 g/mol
Exact Mass580.16
IUPAC Name(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4ccc(C(F)(F)F)cc4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)[C@H]1O
InChIInChI=1S/C25H32ClF3N2O6S/c1-11(26)16(22-19(33)18(32)20(34)24(37-22)38-2)31-23(35)17-21-14(10-30-17)9-13(7-8-36-21)12-3-5-15(6-4-12)25(27,28)29/h3-6,9,11,14,16-22,24,30,32-34H,7-8,10H2,1-2H3,(H,31,35)/t11-,14-,16+,17-,18?,19?,20+,21+,22+,24?/m0/s1
InChIKeyHSWILYAVMNMIOX-ZSRZTDKZSA-N
XLogP1.75
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.05
LogP ≤ 51.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Related Compounds

(2S,4R)-4-[3-(4-fluorophenyl)propyl]-N-[(1R)-2-methyl-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]pyrrolidine-2-carboxamide
CID 10345248
4-[3-(4-fluorophenyl)propyl]-N-[2-methyl-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]pyrrolidine-2-carboxamide
CID 85116457
(2S,4R)-N-[(2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-(4-fluorophenyl)piperidine-2-carboxamide
CID 117692631
(2S,4R)-N-[(2S)-2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 117692774
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2-fluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487081
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(3,5-difluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487145
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[4-(trifluoromethyl)phenyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487154
N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[4-(trifluoromethyl)phenyl]-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487158
(4R,5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487177
N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487180
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-[2-(3-fluorophenyl)ethynyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487197
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-4-(4-fluorophenyl)-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
CID 137487201

Frequently Asked Questions

What is the IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 163627005) is (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC1O[C@H]([C@H](NC(=O)[C@H]2NC[C@@H]3C=C(c4ccc(C(F)(F)F)cc4)CCO[C@@H]23)[C@H](C)Cl)C(O)C(O)[C@H]1O.
What is the InChIKey of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is HSWILYAVMNMIOX-ZSRZTDKZSA-N. The full InChI is InChI=1S/C25H32ClF3N2O6S/c1-11(26)16(22-19(33)18(32)20(34)24(37-22)38-2)31-23(35)17-21-14(10-30-17)9-13(7-8-36-21)12-3-5-15(6-4-12)25(27,28)29/h3-6,9,11,14,16-22,24,30,32-34H,7-8,10H2,1-2H3,(H,31,35)/t11-,14-,16+,17-,18?,19?,20+,21+,22+,24?/m0/s1.
What are the key properties of (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
(5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 581.05 g/mol, XLogP of 1.75, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8S,8aR)-N-[(1S,2S)-2-chloro-1-[(2R,5R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-[4-(trifluoromethyl)phenyl]-3,5a,6,7,8,8a-hexahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 163627005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).