4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide

C33H33F2N5O4 — CID 11296367

IUPAC4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C33H33F2N5O4/c1-43-26-12-13-27(30(20-26)44-2)37-33(42)38-28-19-23(32(36)41)7-14-29(28)39-15-17-40(18-16-39)31(21-3-8-24(34)9-4-21)22-5-10-25(35)11-6-22/h3-14,19-20,31H,15-18H2,1-2H3,(H2,36,41)(H2,37,38,42)
InChIKeyTWTNFVYRIXMFGX-UHFFFAOYSA-N
MW601.65 g/mol
LogP5.64
Rot. Bonds9

About 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide

4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide (PubChem CID 11296367) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide.

Molecular Properties

Compound Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
PubChem CID11296367
Molecular FormulaC33H33F2N5O4
Molecular Weight601.65 g/mol
Exact Mass601.25
IUPAC Name4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide
SMILESCOc1ccc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1
InChIInChI=1S/C33H33F2N5O4/c1-43-26-12-13-27(30(20-26)44-2)37-33(42)38-28-19-23(32(36)41)7-14-29(28)39-15-17-40(18-16-39)31(21-3-8-24(34)9-4-21)22-5-10-25(35)11-6-22/h3-14,19-20,31H,15-18H2,1-2H3,(H2,36,41)(H2,37,38,42)
InChIKeyTWTNFVYRIXMFGX-UHFFFAOYSA-N
XLogP5.64
TPSA109.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The IUPAC name of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide (CID 11296367) is 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide.
What is the SMILES notation for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The canonical SMILES for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide is COc1ccc(NC(=O)Nc2cc(C(N)=O)ccc2N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1.
What is the InChIKey of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
The InChIKey is TWTNFVYRIXMFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-43-26-12-13-27(30(20-26)44-2)37-33(42)38-28-19-23(32(36)41)7-14-29(28)39-15-17-40(18-16-39)31(21-3-8-24(34)9-4-21)22-5-10-25(35)11-6-22/h3-14,19-20,31H,15-18H2,1-2H3,(H2,36,41)(H2,37,38,42).
What are the key properties of 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide?
4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide has a molecular weight of 601.65 g/mol, XLogP of 5.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-3-[(2,4-dimethoxyphenyl)carbamoylamino]benzamide is sourced from PubChem (CID 11296367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).