(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride

C19H21Cl2FN4O2 — CID 120939467

IUPAC(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C19H19FN4O2.2ClH/c1-11-17(21-8-9-26-11)19(25)22-14-6-7-15-16(10-14)24-18(23-15)12-2-4-13(20)5-3-12;;/h2-7,10-11,17,21H,8-9H2,1H3,(H,22,25)(H,23,24);2*1H/t11-,17+;;/m1../s1
InChIKeyVYACROYLNXKVKS-NVHIYUHZSA-N
MW427.31 g/mol
LogP3.53
Rot. Bonds3

About (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride

(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride (PubChem CID 120939467) has the molecular formula C19H21Cl2FN4O2 and a molecular weight of 427.31 g/mol. Its IUPAC name is (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
PubChem CID120939467
Molecular FormulaC19H21Cl2FN4O2
Molecular Weight427.31 g/mol
Exact Mass426.10
IUPAC Name(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride
SMILESC[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1.Cl.Cl
InChIInChI=1S/C19H19FN4O2.2ClH/c1-11-17(21-8-9-26-11)19(25)22-14-6-7-15-16(10-14)24-18(23-15)12-2-4-13(20)5-3-12;;/h2-7,10-11,17,21H,8-9H2,1H3,(H,22,25)(H,23,24);2*1H/t11-,17+;;/m1../s1
InChIKeyVYACROYLNXKVKS-NVHIYUHZSA-N
XLogP3.53
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide
CID 120939468
(2R,3S)-2-methyl-N-[2-(oxolan-2-yl)-3H-benzimidazol-5-yl]morpholine-3-carboxamide;dihydrochloride
CID 120939827
N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]piperidine-3-carboxamide;dihydrochloride
CID 119854445
(2R,3S)-N-(3-bromo-4-fluorophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120922063
(2R,3S)-2-methyl-N-(2-methyl-1,3-benzoxazol-6-yl)morpholine-3-carboxamide
CID 120938679
(2R,3S)-N-(4-acetamidophenyl)-2-methylmorpholine-3-carboxamide
CID 120916743
(2R,3S)-N-(4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120917297
4-hydroxy-N-[4-[6-[(4-hydroxycyclohexanecarbonyl)amino]-1H-benzimidazol-2-yl]phenyl]cyclohexane-1-carboxamide
CID 10140436
(2R,3S)-N-(3,5-difluoro-4-iodophenyl)-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120929742
(2R,3S)-N-[4-fluoro-3-(methanesulfonamido)phenyl]-2-methylmorpholine-3-carboxamide;hydrochloride
CID 120921201
(2R,3S)-N-[6-(diethylamino)-3-pyridinyl]-2-methylmorpholine-3-carboxamide;dihydrochloride
CID 120938917
(2R,3S)-2-methyl-N-[3-(trifluoromethyl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 120917101

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The IUPAC name of (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride (CID 120939467) is (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The canonical SMILES for (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride is C[C@H]1OCCN[C@@H]1C(=O)Nc1ccc2nc(-c3ccc(F)cc3)[nH]c2c1.Cl.Cl.
What is the InChIKey of (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
The InChIKey is VYACROYLNXKVKS-NVHIYUHZSA-N. The full InChI is InChI=1S/C19H19FN4O2.2ClH/c1-11-17(21-8-9-26-11)19(25)22-14-6-7-15-16(10-14)24-18(23-15)12-2-4-13(20)5-3-12;;/h2-7,10-11,17,21H,8-9H2,1H3,(H,22,25)(H,23,24);2*1H/t11-,17+;;/m1../s1.
What are the key properties of (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride?
(2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride has a molecular weight of 427.31 g/mol, XLogP of 3.53, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[2-(4-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylmorpholine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 120939467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).