2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate

C27H32F3N5O5S — CID 59769497

IUPAC2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C27H32F3N5O5S/c1-18-21(31-11-8-23(18)40-17-27(28,29)30)16-41(38)25-32-20-6-4-5-7-22(20)35(25)26(37)34(3)14-15-39-24(36)19-9-12-33(2)13-10-19/h4-8,11,19H,9-10,12-17H2,1-3H3/t41-/m1/s1
InChIKeyRRKXWMODKLBAGM-VQJSHJPSSA-N
MW595.64 g/mol
LogP3.77
Rot. Bonds9

About 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate

2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate (PubChem CID 59769497) has the molecular formula C27H32F3N5O5S and a molecular weight of 595.64 g/mol. Its IUPAC name is 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate.

Molecular Properties

Compound Name2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate
PubChem CID59769497
Molecular FormulaC27H32F3N5O5S
Molecular Weight595.64 g/mol
Exact Mass595.21
IUPAC Name2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate
SMILESCc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)C1CCN(C)CC1
InChIInChI=1S/C27H32F3N5O5S/c1-18-21(31-11-8-23(18)40-17-27(28,29)30)16-41(38)25-32-20-6-4-5-7-22(20)35(25)26(37)34(3)14-15-39-24(36)19-9-12-33(2)13-10-19/h4-8,11,19H,9-10,12-17H2,1-3H3/t41-/m1/s1
InChIKeyRRKXWMODKLBAGM-VQJSHJPSSA-N
XLogP3.77
TPSA106.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.64
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate?
The IUPAC name of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate (CID 59769497) is 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate.
What is the SMILES notation for 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate?
The canonical SMILES for 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)CCOC(=O)C1CCN(C)CC1.
What is the InChIKey of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate?
The InChIKey is RRKXWMODKLBAGM-VQJSHJPSSA-N. The full InChI is InChI=1S/C27H32F3N5O5S/c1-18-21(31-11-8-23(18)40-17-27(28,29)30)16-41(38)25-32-20-6-4-5-7-22(20)35(25)26(37)34(3)14-15-39-24(36)19-9-12-33(2)13-10-19/h4-8,11,19H,9-10,12-17H2,1-3H3/t41-/m1/s1.
What are the key properties of 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate?
2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate has a molecular weight of 595.64 g/mol, XLogP of 3.77, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]ethyl 1-methylpiperidine-4-carboxylate is sourced from PubChem (CID 59769497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).