tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate

C21H28F3N3O4 — CID 171608016

IUPACtert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate
SMILESCCn1c([C@@H](NC(=O)OC(C)(C)C)[C@]2(O)CCCOC2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H28F3N3O4/c1-5-27-15-8-7-13(21(22,23)24)11-14(15)25-17(27)16(20(29)9-6-10-30-12-20)26-18(28)31-19(2,3)4/h7-8,11,16,29H,5-6,9-10,12H2,1-4H3,(H,26,28)/t16-,20+/m1/s1
InChIKeyRDQHIEKSBVXXBP-UZLBHIALSA-N
MW443.47 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate

tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate (PubChem CID 171608016) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate
PubChem CID171608016
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate
SMILESCCn1c([C@@H](NC(=O)OC(C)(C)C)[C@]2(O)CCCOC2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C21H28F3N3O4/c1-5-27-15-8-7-13(21(22,23)24)11-14(15)25-17(27)16(20(29)9-6-10-30-12-20)26-18(28)31-19(2,3)4/h7-8,11,16,29H,5-6,9-10,12H2,1-4H3,(H,26,28)/t16-,20+/m1/s1
InChIKeyRDQHIEKSBVXXBP-UZLBHIALSA-N
XLogP4.18
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate (CID 171608016) is tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate is CCn1c([C@@H](NC(=O)OC(C)(C)C)[C@]2(O)CCCOC2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate?
The InChIKey is RDQHIEKSBVXXBP-UZLBHIALSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-5-27-15-8-7-13(21(22,23)24)11-14(15)25-17(27)16(20(29)9-6-10-30-12-20)26-18(28)31-19(2,3)4/h7-8,11,16,29H,5-6,9-10,12H2,1-4H3,(H,26,28)/t16-,20+/m1/s1.
What are the key properties of tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate?
tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate has a molecular weight of 443.47 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[1-ethyl-5-(trifluoromethyl)benzimidazol-2-yl]-[(3R)-3-hydroxyoxan-3-yl]methyl]carbamate is sourced from PubChem (CID 171608016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).