5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

C29H29F2N5O3S — CID 126737377

IUPAC5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC4CCC(O)CC4)ccc32)c1
InChIInChI=1S/C29H29F2N5O3S/c1-2-26(38)33-19-4-3-5-20(15-19)36-23-11-6-17(16-32-18-7-9-21(37)10-8-18)14-22(23)34-29(36)35-28(39)25-13-12-24(40-25)27(30)31/h2-6,11-15,18,21,27,32,37H,1,7-10,16H2,(H,33,38)(H,34,35,39)
InChIKeyXHCQPTWBMGYGLR-UHFFFAOYSA-N
MW565.65 g/mol
LogP5.79
Rot. Bonds9

About 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide

5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 126737377) has the molecular formula C29H29F2N5O3S and a molecular weight of 565.65 g/mol. Its IUPAC name is 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
PubChem CID126737377
Molecular FormulaC29H29F2N5O3S
Molecular Weight565.65 g/mol
Exact Mass565.20
IUPAC Name5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide
SMILESC=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC4CCC(O)CC4)ccc32)c1
InChIInChI=1S/C29H29F2N5O3S/c1-2-26(38)33-19-4-3-5-20(15-19)36-23-11-6-17(16-32-18-7-9-21(37)10-8-18)14-22(23)34-29(36)35-28(39)25-13-12-24(40-25)27(30)31/h2-6,11-15,18,21,27,32,37H,1,7-10,16H2,(H,33,38)(H,34,35,39)
InChIKeyXHCQPTWBMGYGLR-UHFFFAOYSA-N
XLogP5.79
TPSA108.28 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.65
LogP ≤ 55.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The IUPAC name of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide (CID 126737377) is 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is C=CC(=O)Nc1cccc(-n2c(NC(=O)c3ccc(C(F)F)s3)nc3cc(CNC4CCC(O)CC4)ccc32)c1.
What is the InChIKey of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
The InChIKey is XHCQPTWBMGYGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O3S/c1-2-26(38)33-19-4-3-5-20(15-19)36-23-11-6-17(16-32-18-7-9-21(37)10-8-18)14-22(23)34-29(36)35-28(39)25-13-12-24(40-25)27(30)31/h2-6,11-15,18,21,27,32,37H,1,7-10,16H2,(H,33,38)(H,34,35,39).
What are the key properties of 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide?
5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide has a molecular weight of 565.65 g/mol, XLogP of 5.79, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 126737377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).