3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea

C34H35F2N5O4 — CID 138460089

IUPAC3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(N(C(=O)Nc4cccc(F)c4)C(=O)Nc4cccc(F)c4)c3)CC2)cc1
InChIInChI=1S/C34H35F2N5O4/c1-44-30-12-9-24(10-13-30)22-39-15-17-40(18-16-39)23-25-11-14-32(45-2)31(19-25)41(33(42)37-28-7-3-5-26(35)20-28)34(43)38-29-8-4-6-27(36)21-29/h3-14,19-21H,15-18,22-23H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyVTRGQAPDUXZWQS-UHFFFAOYSA-N
MW615.68 g/mol
LogP6.57
Rot. Bonds9

About 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea

3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea (PubChem CID 138460089) has the molecular formula C34H35F2N5O4 and a molecular weight of 615.68 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea.

Molecular Properties

Compound Name3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
PubChem CID138460089
Molecular FormulaC34H35F2N5O4
Molecular Weight615.68 g/mol
Exact Mass615.27
IUPAC Name3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)c(N(C(=O)Nc4cccc(F)c4)C(=O)Nc4cccc(F)c4)c3)CC2)cc1
InChIInChI=1S/C34H35F2N5O4/c1-44-30-12-9-24(10-13-30)22-39-15-17-40(18-16-39)23-25-11-14-32(45-2)31(19-25)41(33(42)37-28-7-3-5-26(35)20-28)34(43)38-29-8-4-6-27(36)21-29/h3-14,19-21H,15-18,22-23H2,1-2H3,(H,37,42)(H,38,43)
InChIKeyVTRGQAPDUXZWQS-UHFFFAOYSA-N
XLogP6.57
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.68
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The IUPAC name of 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea (CID 138460089) is 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea.
What is the SMILES notation for 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The canonical SMILES for 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea is COc1ccc(CN2CCN(Cc3ccc(OC)c(N(C(=O)Nc4cccc(F)c4)C(=O)Nc4cccc(F)c4)c3)CC2)cc1.
What is the InChIKey of 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
The InChIKey is VTRGQAPDUXZWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F2N5O4/c1-44-30-12-9-24(10-13-30)22-39-15-17-40(18-16-39)23-25-11-14-32(45-2)31(19-25)41(33(42)37-28-7-3-5-26(35)20-28)34(43)38-29-8-4-6-27(36)21-29/h3-14,19-21H,15-18,22-23H2,1-2H3,(H,37,42)(H,38,43).
What are the key properties of 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea?
3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea has a molecular weight of 615.68 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-1-[(3-fluorophenyl)carbamoyl]-1-[2-methoxy-5-[[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]phenyl]urea is sourced from PubChem (CID 138460089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).