N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide

C21H22F3N5O3 — CID 171534806

IUPACN-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(C(F)(F)F)ccc3n2C)[C@]2(O)CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-9-26-15(10-25-12)19(30)28-17(20(31)6-3-7-32-11-20)18-27-14-8-13(21(22,23)24)4-5-16(14)29(18)2/h4-5,8-10,17,31H,3,6-7,11H2,1-2H3,(H,28,30)/t17-,20+/m1/s1
InChIKeyBWMAYNAUOKBNFM-XLIONFOSSA-N
MW449.43 g/mol
LogP2.70
Rot. Bonds4

About N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide

N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide (PubChem CID 171534806) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide
PubChem CID171534806
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC NameN-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide
SMILESCc1cnc(C(=O)N[C@H](c2nc3cc(C(F)(F)F)ccc3n2C)[C@]2(O)CCCOC2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-12-9-26-15(10-25-12)19(30)28-17(20(31)6-3-7-32-11-20)18-27-14-8-13(21(22,23)24)4-5-16(14)29(18)2/h4-5,8-10,17,31H,3,6-7,11H2,1-2H3,(H,28,30)/t17-,20+/m1/s1
InChIKeyBWMAYNAUOKBNFM-XLIONFOSSA-N
XLogP2.70
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The IUPAC name of N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide (CID 171534806) is N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide is Cc1cnc(C(=O)N[C@H](c2nc3cc(C(F)(F)F)ccc3n2C)[C@]2(O)CCCOC2)cn1.
What is the InChIKey of N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
The InChIKey is BWMAYNAUOKBNFM-XLIONFOSSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-12-9-26-15(10-25-12)19(30)28-17(20(31)6-3-7-32-11-20)18-27-14-8-13(21(22,23)24)4-5-16(14)29(18)2/h4-5,8-10,17,31H,3,6-7,11H2,1-2H3,(H,28,30)/t17-,20+/m1/s1.
What are the key properties of N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide?
N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[(3R)-3-hydroxyoxan-3-yl]-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]methyl]-5-methylpyrazine-2-carboxamide is sourced from PubChem (CID 171534806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).