1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

C29H27F4N5O4S — CID 142144192

IUPAC1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESC/C=C(C)\C=C/C(C)S(=O)(=O)n1c(N)nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc21
InChIInChI=1S/C29H27F4N5O4S/c1-4-17(2)5-6-18(3)43(40,41)38-26-14-12-22(16-25(26)36-27(38)34)42-21-10-8-20(9-11-21)35-28(39)37-24-15-19(29(31,32)33)7-13-23(24)30/h4-16,18H,1-3H3,(H2,34,36)(H2,35,37,39)/b6-5-,17-4-
InChIKeyNGBNQTXCHXCOCP-ZSMOYBMESA-N
MW617.63 g/mol
LogP7.30
Rot. Bonds8

About 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea

1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (PubChem CID 142144192) has the molecular formula C29H27F4N5O4S and a molecular weight of 617.63 g/mol. Its IUPAC name is 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
PubChem CID142144192
Molecular FormulaC29H27F4N5O4S
Molecular Weight617.63 g/mol
Exact Mass617.17
IUPAC Name1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
SMILESC/C=C(C)\C=C/C(C)S(=O)(=O)n1c(N)nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc21
InChIInChI=1S/C29H27F4N5O4S/c1-4-17(2)5-6-18(3)43(40,41)38-26-14-12-22(16-25(26)36-27(38)34)42-21-10-8-20(9-11-21)35-28(39)37-24-15-19(29(31,32)33)7-13-23(24)30/h4-16,18H,1-3H3,(H2,34,36)(H2,35,37,39)/b6-5-,17-4-
InChIKeyNGBNQTXCHXCOCP-ZSMOYBMESA-N
XLogP7.30
TPSA128.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.63
LogP ≤ 57.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea (CID 142144192) is 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is C/C=C(C)\C=C/C(C)S(=O)(=O)n1c(N)nc2cc(Oc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)ccc21.
What is the InChIKey of 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NGBNQTXCHXCOCP-ZSMOYBMESA-N. The full InChI is InChI=1S/C29H27F4N5O4S/c1-4-17(2)5-6-18(3)43(40,41)38-26-14-12-22(16-25(26)36-27(38)34)42-21-10-8-20(9-11-21)35-28(39)37-24-15-19(29(31,32)33)7-13-23(24)30/h4-16,18H,1-3H3,(H2,34,36)(H2,35,37,39)/b6-5-,17-4-.
What are the key properties of 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea?
1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea has a molecular weight of 617.63 g/mol, XLogP of 7.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-amino-1-[(3Z,5Z)-5-methylhepta-3,5-dien-2-yl]sulfonylbenzimidazol-5-yl]oxyphenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142144192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).