(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

C25H34ClF3N2O6S — CID 137487154

IUPAC(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
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C25H34ClF3N2O6S/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/h3-6,11,13-14,16-22,24,30,32-34H,7-10H2,1-2H3,(H,31,35)/t11-,13-,14-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeySLKZZIFHQLNARC-XYEFGQFFSA-N
MW583.07 g/mol
LogP1.84
Rot. Bonds6

About (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

(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 (PubChem CID 137487154) has the molecular formula C25H34ClF3N2O6S and a molecular weight of 583.07 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID137487154
Molecular FormulaC25H34ClF3N2O6S
Molecular Weight583.07 g/mol
Exact Mass582.18
IUPAC Name(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
SMILESCSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O
InChIInChI=1S/C25H34ClF3N2O6S/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/h3-6,11,13-14,16-22,24,30,32-34H,7-10H2,1-2H3,(H,31,35)/t11-,13-,14-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1
InChIKeySLKZZIFHQLNARC-XYEFGQFFSA-N
XLogP1.84
TPSA120.28 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.07
LogP ≤ 51.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CSC1OC([C@H](NC(=O)[C@H]2NC[C@@H]3C[C@@H](c4ccc(C(F)(F)F)cc4)CCO[C@H]32)[C@H](C)Cl)C(O)C(O)C1O.
What is the InChIKey of (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?
The InChIKey is SLKZZIFHQLNARC-XYEFGQFFSA-N. The full InChI is InChI=1S/C25H34ClF3N2O6S/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/h3-6,11,13-14,16-22,24,30,32-34H,7-10H2,1-2H3,(H,31,35)/t11-,13-,14-,16+,17-,18?,19?,20?,21+,22?,24?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 583.07 g/mol, XLogP of 1.84, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 137487154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).