[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

C29H29F3N4OS — CID 177142455

IUPAC[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1csc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C
InChIInChI=1S/C29H29F3N4OS/c1-17-14-20(8-9-22(17)26(33)21-15-25(38-16-21)29(3,31)32)28(37)35-12-10-19(11-13-35)27-34-23-6-4-5-7-24(23)36(27)18(2)30/h4-9,14-16,18-19,33H,10-13H2,1-3H3/b33-26+
InChIKeyKKEPWVVIWQIFML-MHTZHOPKSA-N
MW538.64 g/mol
LogP7.44
Rot. Bonds6

About [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone

[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (PubChem CID 177142455) has the molecular formula C29H29F3N4OS and a molecular weight of 538.64 g/mol. Its IUPAC name is [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
PubChem CID177142455
Molecular FormulaC29H29F3N4OS
Molecular Weight538.64 g/mol
Exact Mass538.20
IUPAC Name[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone
SMILES[H]/N=C(\c1csc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C
InChIInChI=1S/C29H29F3N4OS/c1-17-14-20(8-9-22(17)26(33)21-15-25(38-16-21)29(3,31)32)28(37)35-12-10-19(11-13-35)27-34-23-6-4-5-7-24(23)36(27)18(2)30/h4-9,14-16,18-19,33H,10-13H2,1-3H3/b33-26+
InChIKeyKKEPWVVIWQIFML-MHTZHOPKSA-N
XLogP7.44
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The IUPAC name of [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone (CID 177142455) is [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The canonical SMILES for [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is [H]/N=C(\c1csc(C(C)(F)F)c1)c1ccc(C(=O)N2CCC(c3nc4ccccc4n3C(C)F)CC2)cc1C.
What is the InChIKey of [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
The InChIKey is KKEPWVVIWQIFML-MHTZHOPKSA-N. The full InChI is InChI=1S/C29H29F3N4OS/c1-17-14-20(8-9-22(17)26(33)21-15-25(38-16-21)29(3,31)32)28(37)35-12-10-19(11-13-35)27-34-23-6-4-5-7-24(23)36(27)18(2)30/h4-9,14-16,18-19,33H,10-13H2,1-3H3/b33-26+.
What are the key properties of [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone?
[4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone has a molecular weight of 538.64 g/mol, XLogP of 7.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1,1-difluoroethyl)thiophene-3-carboximidoyl]-3-methylphenyl]-[4-[1-(1-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 177142455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).