N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide

C21H27F5N4O — CID 175566010

IUPACN-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
SMILESCC(C)(C(F)F)C(F)[C@@H](N)c1nc2ccc([C@H](NC(=O)CCC(F)F)C3CC3)cc2[nH]1
InChIInChI=1S/C21H27F5N4O/c1-21(2,20(25)26)18(24)16(27)19-28-12-6-5-11(9-13(12)29-19)17(10-3-4-10)30-15(31)8-7-14(22)23/h5-6,9-10,14,16-18,20H,3-4,7-8,27H2,1-2H3,(H,28,29)(H,30,31)/t16-,17-,18?/m1/s1
InChIKeyZDHMZCQNTYBFBX-OWZOALSMSA-N
MW446.46 g/mol
LogP4.80
Rot. Bonds10

About N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide

N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide (PubChem CID 175566010) has the molecular formula C21H27F5N4O and a molecular weight of 446.46 g/mol. Its IUPAC name is N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide.

Molecular Properties

Compound NameN-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
PubChem CID175566010
Molecular FormulaC21H27F5N4O
Molecular Weight446.46 g/mol
Exact Mass446.21
IUPAC NameN-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide
SMILESCC(C)(C(F)F)C(F)[C@@H](N)c1nc2ccc([C@H](NC(=O)CCC(F)F)C3CC3)cc2[nH]1
InChIInChI=1S/C21H27F5N4O/c1-21(2,20(25)26)18(24)16(27)19-28-12-6-5-11(9-13(12)29-19)17(10-3-4-10)30-15(31)8-7-14(22)23/h5-6,9-10,14,16-18,20H,3-4,7-8,27H2,1-2H3,(H,28,29)(H,30,31)/t16-,17-,18?/m1/s1
InChIKeyZDHMZCQNTYBFBX-OWZOALSMSA-N
XLogP4.80
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(R)-[2-[(1R)-1-amino-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171777805
3-[(1S)-1-[6-[(R)-cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-4,4-difluoro-3,3-dimethylbutyl]-1-propan-2-ylpyrazole-5-carboxamide
CID 172509335
N-[(S)-3H-benzimidazol-5-yl(cyclopropyl)methyl]-4,4,4-trifluorobutanamide
CID 171777859
5-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-2-(3,3-difluoropropyl)triazole-4-carboxamide
CID 172509341
N-[1-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-2-[1-(trifluoromethyl)cyclopropyl]ethyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566063
N-[[6-(1-aminopropyl)-1H-benzimidazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-methylpyrazole-3-carboxamide;hydrochloride
CID 175566186
2-[(R)-[2-[(1S)-1-amino-4,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4,4-trifluoro-3-methylbutanamide
CID 172509127
N-[[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-5,5-difluorooxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175566173
N-[(S)-[6-[cyclopropyl-[[2-(3,3-difluorocyclobutyl)acetyl]amino]methyl]-1H-benzimidazol-2-yl]-[(2S)-oxan-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175565984
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-1-methylcyclopropane-1-carboxamide
CID 172509404
3-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]triazole-4-carboxamide
CID 172509377
2-[(S)-(4,4-difluorocyclohexyl)-[6-[(1R)-1-(4,4,4-trifluorobutanoylamino)ethyl]-1H-benzimidazol-2-yl]methyl]-3-propan-2-ylimidazole-4-carboxamide
CID 172509123

Frequently Asked Questions

What is the IUPAC name of N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide?
The IUPAC name of N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide (CID 175566010) is N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide.
What is the SMILES notation for N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide?
The canonical SMILES for N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide is CC(C)(C(F)F)C(F)[C@@H](N)c1nc2ccc([C@H](NC(=O)CCC(F)F)C3CC3)cc2[nH]1.
What is the InChIKey of N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide?
The InChIKey is ZDHMZCQNTYBFBX-OWZOALSMSA-N. The full InChI is InChI=1S/C21H27F5N4O/c1-21(2,20(25)26)18(24)16(27)19-28-12-6-5-11(9-13(12)29-19)17(10-3-4-10)30-15(31)8-7-14(22)23/h5-6,9-10,14,16-18,20H,3-4,7-8,27H2,1-2H3,(H,28,29)(H,30,31)/t16-,17-,18?/m1/s1.
What are the key properties of N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide?
N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide has a molecular weight of 446.46 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-[2-[(1S)-1-amino-2,4,4-trifluoro-3,3-dimethylbutyl]-3H-benzimidazol-5-yl]-cyclopropylmethyl]-4,4-difluorobutanamide is sourced from PubChem (CID 175566010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).