methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

C30H30F2N2O4 — CID 11663602

IUPACmethyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCCC3)cc2)c(F)c1
InChIInChI=1S/C30H30F2N2O4/c1-38-30(37)27-24(8-5-9-25(27)31)22-14-15-23(26(32)16-22)18-34-29(36)21-12-10-20(11-13-21)28(35)33-17-19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyRSFIBBSDSJYVKZ-UHFFFAOYSA-N
MW520.58 g/mol
LogP5.66
Rot. Bonds8

About methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate (PubChem CID 11663602) has the molecular formula C30H30F2N2O4 and a molecular weight of 520.58 g/mol. Its IUPAC name is methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
PubChem CID11663602
Molecular FormulaC30H30F2N2O4
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Namemethyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCCC3)cc2)c(F)c1
InChIInChI=1S/C30H30F2N2O4/c1-38-30(37)27-24(8-5-9-25(27)31)22-14-15-23(26(32)16-22)18-34-29(36)21-12-10-20(11-13-21)28(35)33-17-19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3,(H,33,35)(H,34,36)
InChIKeyRSFIBBSDSJYVKZ-UHFFFAOYSA-N
XLogP5.66
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.58
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The IUPAC name of methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate (CID 11663602) is methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The canonical SMILES for methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)c2ccc(C(=O)NCC3CCCCC3)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
The InChIKey is RSFIBBSDSJYVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N2O4/c1-38-30(37)27-24(8-5-9-25(27)31)22-14-15-23(26(32)16-22)18-34-29(36)21-12-10-20(11-13-21)28(35)33-17-19-6-3-2-4-7-19/h5,8-16,19H,2-4,6-7,17-18H2,1H3,(H,33,35)(H,34,36).
What are the key properties of methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate?
methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate has a molecular weight of 520.58 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate is sourced from PubChem (CID 11663602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).