(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

C25H28F6N6OS — CID 24817251

IUPAC(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCn1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1
InChIInChI=1S/C25H28F6N6OS/c26-24(27,28)16-6-7-19-18(13-16)34-22(25(29,30)31)36(19)12-8-32-21(38)20-5-4-11-37(20)23-33-17(15-39-23)14-35-9-2-1-3-10-35/h6-7,13,15,20H,1-5,8-12,14H2,(H,32,38)/t20-/m1/s1
InChIKeyVJPBYNAKGZXLDO-HXUWFJFHSA-N
MW574.60 g/mol
LogP5.30
Rot. Bonds7

About (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide

(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (PubChem CID 24817251) has the molecular formula C25H28F6N6OS and a molecular weight of 574.60 g/mol. Its IUPAC name is (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
PubChem CID24817251
Molecular FormulaC25H28F6N6OS
Molecular Weight574.60 g/mol
Exact Mass574.19
IUPAC Name(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide
SMILESO=C(NCCn1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1
InChIInChI=1S/C25H28F6N6OS/c26-24(27,28)16-6-7-19-18(13-16)34-22(25(29,30)31)36(19)12-8-32-21(38)20-5-4-11-37(20)23-33-17(15-39-23)14-35-9-2-1-3-10-35/h6-7,13,15,20H,1-5,8-12,14H2,(H,32,38)/t20-/m1/s1
InChIKeyVJPBYNAKGZXLDO-HXUWFJFHSA-N
XLogP5.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.60
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-[2-(1,6-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454878
(2S)-1-[2-(1,5-dimethylbenzimidazol-2-yl)sulfanylacetyl]-N-(2-pyrrol-1-ylphenyl)pyrrolidine-2-carboxamide
CID 44454915
N-(2-naphthyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 3984960
2-(2-thiazol-4-ylbenzimidazol-1-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 9400179
(S)-N-(1-(1-(3-(4-(4-p-tolylthiazol-2-yl)piperazin-1-yl)propyl)-1H-benzo[d]imidazol-2-yl)ethyl)acetamide
CID 24819709
N-(4-cyanophenyl)-2-(2-thiazol-4-ylbenzimidazol-1-yl)acetamide
CID 57401823
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[2-(trifluoromethyl)-4-[4-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 89726090
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(2R)-2-methyl-4-[4-(6-piperidin-4-yl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 89726497
1-[(2R)-4-[4-[6-(2-aminoethyl)-1H-benzimidazol-2-yl]-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 71657827
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679316
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[4-(6-methyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]piperazin-1-yl]ethanone
CID 71679634
1-[(2R)-4-[4-(6-ethyl-1H-benzimidazol-2-yl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 71679799

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide (CID 24817251) is (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is O=C(NCCn1c(C(F)(F)F)nc2cc(C(F)(F)F)ccc21)[C@H]1CCCN1c1nc(CN2CCCCC2)cs1.
What is the InChIKey of (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is VJPBYNAKGZXLDO-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H28F6N6OS/c26-24(27,28)16-6-7-19-18(13-16)34-22(25(29,30)31)36(19)12-8-32-21(38)20-5-4-11-37(20)23-33-17(15-39-23)14-35-9-2-1-3-10-35/h6-7,13,15,20H,1-5,8-12,14H2,(H,32,38)/t20-/m1/s1.
What are the key properties of (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide?
(2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 574.60 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[2,5-bis(trifluoromethyl)benzimidazol-1-yl]ethyl]-1-[4-(piperidin-1-ylmethyl)-1,3-thiazol-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24817251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).