1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea

C25H26F9N5O3 — CID 164536639

IUPAC1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)c3ncn(C)c3c2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C25H26F9N5O3/c1-5-39(22(40)37-19(24(29,30)31)6-7-23(26,27)28)21(25(32,33)34)15-10-14(18(42-4)11-35-15)13-8-16-20(17(9-13)41-3)36-12-38(16)2/h8-12,19,21H,5-7H2,1-4H3,(H,37,40)/t19-,21-/m0/s1
InChIKeyVLXVMMFUHZFPQE-FPOVZHCZSA-N
MW615.50 g/mol
LogP6.56
Rot. Bonds9

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea (PubChem CID 164536639) has the molecular formula C25H26F9N5O3 and a molecular weight of 615.50 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
PubChem CID164536639
Molecular FormulaC25H26F9N5O3
Molecular Weight615.50 g/mol
Exact Mass615.19
IUPAC Name1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea
SMILESCCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)c3ncn(C)c3c2)c(OC)cn1)C(F)(F)F
InChIInChI=1S/C25H26F9N5O3/c1-5-39(22(40)37-19(24(29,30)31)6-7-23(26,27)28)21(25(32,33)34)15-10-14(18(42-4)11-35-15)13-8-16-20(17(9-13)41-3)36-12-38(16)2/h8-12,19,21H,5-7H2,1-4H3,(H,37,40)/t19-,21-/m0/s1
InChIKeyVLXVMMFUHZFPQE-FPOVZHCZSA-N
XLogP6.56
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.50
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea?
The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea (CID 164536639) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea?
The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@@H](c1cc(-c2cc(OC)c3ncn(C)c3c2)c(OC)cn1)C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea?
The InChIKey is VLXVMMFUHZFPQE-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H26F9N5O3/c1-5-39(22(40)37-19(24(29,30)31)6-7-23(26,27)28)21(25(32,33)34)15-10-14(18(42-4)11-35-15)13-8-16-20(17(9-13)41-3)36-12-38(16)2/h8-12,19,21H,5-7H2,1-4H3,(H,37,40)/t19-,21-/m0/s1.
What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea?
1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 615.50 g/mol, XLogP of 6.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(7-methoxy-3-methylbenzimidazol-5-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 164536639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).