2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide

C30H30F2N4O3 — CID 126726378

IUPAC2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide
SMILESCCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)CCC1=O
InChIInChI=1S/C30H30F2N4O3/c1-3-35-18-20(14-16-27(35)37)33-28(38)19-13-15-25-26(17-19)36(4-2)29(34-25)30(39,21-9-5-7-11-23(21)31)22-10-6-8-12-24(22)32/h5-13,15,17,20,39H,3-4,14,16,18H2,1-2H3,(H,33,38)/t20-/m0/s1
InChIKeyYHFWTSSIJVEGJY-FQEVSTJZSA-N
MW532.59 g/mol
LogP4.36
Rot. Bonds7

About 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide

2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide (PubChem CID 126726378) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide
PubChem CID126726378
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC Name2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide
SMILESCCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)CCC1=O
InChIInChI=1S/C30H30F2N4O3/c1-3-35-18-20(14-16-27(35)37)33-28(38)19-13-15-25-26(17-19)36(4-2)29(34-25)30(39,21-9-5-7-11-23(21)31)22-10-6-8-12-24(22)32/h5-13,15,17,20,39H,3-4,14,16,18H2,1-2H3,(H,33,38)/t20-/m0/s1
InChIKeyYHFWTSSIJVEGJY-FQEVSTJZSA-N
XLogP4.36
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.59
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide (CID 126726378) is 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide is CCN1C[C@@H](NC(=O)c2ccc3nc(C(O)(c4ccccc4F)c4ccccc4F)n(CC)c3c2)CCC1=O.
What is the InChIKey of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide?
The InChIKey is YHFWTSSIJVEGJY-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-3-35-18-20(14-16-27(35)37)33-28(38)19-13-15-25-26(17-19)36(4-2)29(34-25)30(39,21-9-5-7-11-23(21)31)22-10-6-8-12-24(22)32/h5-13,15,17,20,39H,3-4,14,16,18H2,1-2H3,(H,33,38)/t20-/m0/s1.
What are the key properties of 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide?
2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-fluorophenyl)-hydroxymethyl]-3-ethyl-N-[(3S)-1-ethyl-6-oxopiperidin-3-yl]benzimidazole-5-carboxamide is sourced from PubChem (CID 126726378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).