trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

C18H16ClF3N4O2S — CID 135377386

IUPACtrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccc(Cl)cc2[nH]1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C18H16ClF3N4O2S/c1-8(14-6-23-17(29-14)28-7-18(20,21)22)24-16(27)11-5-10(11)15-25-12-3-2-9(19)4-13(12)26-15/h2-4,6,8,10-11H,5,7H2,1H3,(H,24,27)(H,25,26)/t8-,10-,11-/m1/s1
InChIKeyUIDOTGZDTWCEBL-FBIMIBRVSA-N
MW444.87 g/mol
LogP4.59
Rot. Bonds6

About trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide

trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (PubChem CID 135377386) has the molecular formula C18H16ClF3N4O2S and a molecular weight of 444.87 g/mol. Its IUPAC name is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
PubChem CID135377386
Molecular FormulaC18H16ClF3N4O2S
Molecular Weight444.87 g/mol
Exact Mass444.06
IUPAC Nametrans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide
SMILESC[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccc(Cl)cc2[nH]1)c1cnc(OCC(F)(F)F)s1
InChIInChI=1S/C18H16ClF3N4O2S/c1-8(14-6-23-17(29-14)28-7-18(20,21)22)24-16(27)11-5-10(11)15-25-12-3-2-9(19)4-13(12)26-15/h2-4,6,8,10-11H,5,7H2,1H3,(H,24,27)(H,25,26)/t8-,10-,11-/m1/s1
InChIKeyUIDOTGZDTWCEBL-FBIMIBRVSA-N
XLogP4.59
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.87
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide (CID 135377386) is trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is C[C@@H](NC(=O)[C@@H]1C[C@H]1c1nc2ccc(Cl)cc2[nH]1)c1cnc(OCC(F)(F)F)s1.
What is the InChIKey of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
The InChIKey is UIDOTGZDTWCEBL-FBIMIBRVSA-N. The full InChI is InChI=1S/C18H16ClF3N4O2S/c1-8(14-6-23-17(29-14)28-7-18(20,21)22)24-16(27)11-5-10(11)15-25-12-3-2-9(19)4-13(12)26-15/h2-4,6,8,10-11H,5,7H2,1H3,(H,24,27)(H,25,26)/t8-,10-,11-/m1/s1.
What are the key properties of trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide has a molecular weight of 444.87 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(6-chloro-1H-benzimidazol-2-yl)-N-[(1R)-1-[2-(2,2,2-trifluoroethoxy)-1,3-thiazol-5-yl]ethyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 135377386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).