(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide

C26H36F4N2O6 — CID 90826890

IUPAC(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide
SMILESCCC(C)C=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)NC1CCCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H36F4N2O6/c1-4-15(2)8-11-20(33)21(34)22(35)23(38-3)24(36)31-19-7-5-6-12-32(25(19)37)14-16-9-10-18(27)17(13-16)26(28,29)30/h8-11,13,15,19-23,33-35H,4-7,12,14H2,1-3H3,(H,31,36)/t15?,19?,20-,21+,22-,23-/m1/s1
InChIKeyAPRDALRMOZRCKN-KHLVBSECSA-N
MW548.57 g/mol
LogP2.54
Rot. Bonds11

About (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide

(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide (PubChem CID 90826890) has the molecular formula C26H36F4N2O6 and a molecular weight of 548.57 g/mol. Its IUPAC name is (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide.

Molecular Properties

Compound Name(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide
PubChem CID90826890
Molecular FormulaC26H36F4N2O6
Molecular Weight548.57 g/mol
Exact Mass548.25
IUPAC Name(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide
SMILESCCC(C)C=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)NC1CCCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1=O
InChIInChI=1S/C26H36F4N2O6/c1-4-15(2)8-11-20(33)21(34)22(35)23(38-3)24(36)31-19-7-5-6-12-32(25(19)37)14-16-9-10-18(27)17(13-16)26(28,29)30/h8-11,13,15,19-23,33-35H,4-7,12,14H2,1-3H3,(H,31,36)/t15?,19?,20-,21+,22-,23-/m1/s1
InChIKeyAPRDALRMOZRCKN-KHLVBSECSA-N
XLogP2.54
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.57
LogP ≤ 52.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide?
The IUPAC name of (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide (CID 90826890) is (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide.
What is the SMILES notation for (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide?
The canonical SMILES for (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide is CCC(C)C=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)NC1CCCCN(Cc2ccc(F)c(C(F)(F)F)c2)C1=O.
What is the InChIKey of (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide?
The InChIKey is APRDALRMOZRCKN-KHLVBSECSA-N. The full InChI is InChI=1S/C26H36F4N2O6/c1-4-15(2)8-11-20(33)21(34)22(35)23(38-3)24(36)31-19-7-5-6-12-32(25(19)37)14-16-9-10-18(27)17(13-16)26(28,29)30/h8-11,13,15,19-23,33-35H,4-7,12,14H2,1-3H3,(H,31,36)/t15?,19?,20-,21+,22-,23-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide?
(2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide has a molecular weight of 548.57 g/mol, XLogP of 2.54, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-N-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-oxoazepan-3-yl]-3,4,5-trihydroxy-2-methoxy-8-methyldec-6-enamide is sourced from PubChem (CID 90826890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).