(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide

C18H31ClF2N2O5S — CID 58667944

IUPAC(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC[C@@H](CC(F)F)CCN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C18H31ClF2N2O5S/c1-8(19)12(16-14(25)13(24)15(26)18(28-16)29-2)23-17(27)10-4-3-9(5-6-22-10)7-11(20)21/h8-16,18,22,24-26H,3-7H2,1-2H3,(H,23,27)/t8?,9-,10?,12?,13?,14?,15?,16?,18?/m1/s1
InChIKeyNHJAEPFVDSHUGW-MHRWJWFSSA-N
MW460.97 g/mol
LogP0.68
Rot. Bonds7

About (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide

(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide (PubChem CID 58667944) has the molecular formula C18H31ClF2N2O5S and a molecular weight of 460.97 g/mol. Its IUPAC name is (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
PubChem CID58667944
Molecular FormulaC18H31ClF2N2O5S
Molecular Weight460.97 g/mol
Exact Mass460.16
IUPAC Name(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide
SMILESCSC1OC(C(NC(=O)C2CC[C@@H](CC(F)F)CCN2)C(C)Cl)C(O)C(O)C1O
InChIInChI=1S/C18H31ClF2N2O5S/c1-8(19)12(16-14(25)13(24)15(26)18(28-16)29-2)23-17(27)10-4-3-9(5-6-22-10)7-11(20)21/h8-16,18,22,24-26H,3-7H2,1-2H3,(H,23,27)/t8?,9-,10?,12?,13?,14?,15?,16?,18?/m1/s1
InChIKeyNHJAEPFVDSHUGW-MHRWJWFSSA-N
XLogP0.68
TPSA111.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 50.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide?
The IUPAC name of (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide (CID 58667944) is (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide.
What is the SMILES notation for (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide?
The canonical SMILES for (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide is CSC1OC(C(NC(=O)C2CC[C@@H](CC(F)F)CCN2)C(C)Cl)C(O)C(O)C1O.
What is the InChIKey of (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide?
The InChIKey is NHJAEPFVDSHUGW-MHRWJWFSSA-N. The full InChI is InChI=1S/C18H31ClF2N2O5S/c1-8(19)12(16-14(25)13(24)15(26)18(28-16)29-2)23-17(27)10-4-3-9(5-6-22-10)7-11(20)21/h8-16,18,22,24-26H,3-7H2,1-2H3,(H,23,27)/t8?,9-,10?,12?,13?,14?,15?,16?,18?/m1/s1.
What are the key properties of (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide?
(5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide has a molecular weight of 460.97 g/mol, XLogP of 0.68, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-5-(2,2-difluoroethyl)azepane-2-carboxamide is sourced from PubChem (CID 58667944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).