tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

C26H27F3N6O3S — CID 129052345

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncccc2C(F)(F)F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H27F3N6O3S/c1-25(2,3)38-24(37)35(14-21-32-17-8-4-5-9-18(17)33-21)12-10-22-34-20(15-39-22)23(36)31-13-19-16(26(27,28)29)7-6-11-30-19/h4-9,11,15H,10,12-14H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyLFVFYHWSIPJNCI-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129052345) has the molecular formula C26H27F3N6O3S and a molecular weight of 560.60 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129052345
Molecular FormulaC26H27F3N6O3S
Molecular Weight560.60 g/mol
Exact Mass560.18
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncccc2C(F)(F)F)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H27F3N6O3S/c1-25(2,3)38-24(37)35(14-21-32-17-8-4-5-9-18(17)33-21)12-10-22-34-20(15-39-22)23(36)31-13-19-16(26(27,28)29)7-6-11-30-19/h4-9,11,15H,10,12-14H2,1-3H3,(H,31,36)(H,32,33)
InChIKeyLFVFYHWSIPJNCI-UHFFFAOYSA-N
XLogP5.34
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129052345) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ncccc2C(F)(F)F)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is LFVFYHWSIPJNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S/c1-25(2,3)38-24(37)35(14-21-32-17-8-4-5-9-18(17)33-21)12-10-22-34-20(15-39-22)23(36)31-13-19-16(26(27,28)29)7-6-11-30-19/h4-9,11,15H,10,12-14H2,1-3H3,(H,31,36)(H,32,33).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 560.60 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129052345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).