1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride

C37H41Cl2F2N7O3S — CID 69277129

IUPAC1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
SMILESCCC(CC)NCc1ccccc1NC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1.Cl.[Cl-]
InChIInChI=1S/C37H39F2N7O3S.2ClH/c1-5-29(6-2)41-19-27-9-7-8-10-32(27)44-36(47)49-24(4)34-42-22-46(45-34)21-37(48,30-17-28(38)15-16-31(30)39)23(3)35-43-33(20-50-35)26-13-11-25(18-40)12-14-26;;/h7-17,20,22-24,29,41,48H,5-6,19,21H2,1-4H3,(H,44,47);2*1H/t23-,24?,37+;;/m0../s1
InChIKeyNMPXGEFFSSQGJG-CHSLOXPWSA-N
MW772.75 g/mol
LogP4.68
Rot. Bonds14

About 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride

1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride (PubChem CID 69277129) has the molecular formula C37H41Cl2F2N7O3S and a molecular weight of 772.75 g/mol. Its IUPAC name is 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride.

Molecular Properties

Compound Name1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
PubChem CID69277129
Molecular FormulaC37H41Cl2F2N7O3S
Molecular Weight772.75 g/mol
Exact Mass771.23
IUPAC Name1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride
SMILESCCC(CC)NCc1ccccc1NC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1.Cl.[Cl-]
InChIInChI=1S/C37H39F2N7O3S.2ClH/c1-5-29(6-2)41-19-27-9-7-8-10-32(27)44-36(47)49-24(4)34-42-22-46(45-34)21-37(48,30-17-28(38)15-16-31(30)39)23(3)35-43-33(20-50-35)26-13-11-25(18-40)12-14-26;;/h7-17,20,22-24,29,41,48H,5-6,19,21H2,1-4H3,(H,44,47);2*1H/t23-,24?,37+;;/m0../s1
InChIKeyNMPXGEFFSSQGJG-CHSLOXPWSA-N
XLogP4.68
TPSA139.83 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.75
LogP ≤ 54.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The IUPAC name of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride (CID 69277129) is 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride.
What is the SMILES notation for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The canonical SMILES for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride is CCC(CC)NCc1ccccc1NC(=O)OC(C)c1nc[n+](C[C@](O)(c2cc(F)ccc2F)[C@@H](C)c2nc(-c3ccc(C#N)cc3)cs2)[nH]1.Cl.[Cl-].
What is the InChIKey of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
The InChIKey is NMPXGEFFSSQGJG-CHSLOXPWSA-N. The full InChI is InChI=1S/C37H39F2N7O3S.2ClH/c1-5-29(6-2)41-19-27-9-7-8-10-32(27)44-36(47)49-24(4)34-42-22-46(45-34)21-37(48,30-17-28(38)15-16-31(30)39)23(3)35-43-33(20-50-35)26-13-11-25(18-40)12-14-26;;/h7-17,20,22-24,29,41,48H,5-6,19,21H2,1-4H3,(H,44,47);2*1H/t23-,24?,37+;;/m0../s1.
What are the key properties of 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride?
1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride has a molecular weight of 772.75 g/mol, XLogP of 4.68, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R,3R)-3-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-2-(2,5-difluorophenyl)-2-hydroxybutyl]-1H-1,2,4-triazol-2-ium-5-yl]ethyl N-[2-[(pentan-3-ylamino)methyl]phenyl]carbamate;chloride;hydrochloride is sourced from PubChem (CID 69277129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).