N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide

C31H31F3N6O3 — CID 16746140

IUPACN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N6O3/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)31(32,33)34)36-29(41)21-14-23(16-24(15-21)43-2)37-30(42)26-18-35-38-28-7-5-4-6-25(26)28/h4-9,14-18H,3,10-13,19H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyMFIYIBDYEMBAKC-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.30
Rot. Bonds8

About N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide

N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide (PubChem CID 16746140) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide
PubChem CID16746140
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC NameN-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H31F3N6O3/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)31(32,33)34)36-29(41)21-14-23(16-24(15-21)43-2)37-30(42)26-18-35-38-28-7-5-4-6-25(26)28/h4-9,14-18H,3,10-13,19H2,1-2H3,(H,36,41)(H,37,42)
InChIKeyMFIYIBDYEMBAKC-UHFFFAOYSA-N
XLogP5.30
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide?
The IUPAC name of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide (CID 16746140) is N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide.
What is the SMILES notation for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide?
The canonical SMILES for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3cc(NC(=O)c4cnnc5ccccc45)cc(OC)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide?
The InChIKey is MFIYIBDYEMBAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-3-39-10-12-40(13-11-39)19-20-8-9-22(17-27(20)31(32,33)34)36-29(41)21-14-23(16-24(15-21)43-2)37-30(42)26-18-35-38-28-7-5-4-6-25(26)28/h4-9,14-18H,3,10-13,19H2,1-2H3,(H,36,41)(H,37,42).
What are the key properties of N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide?
N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide has a molecular weight of 592.62 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-5-methoxyphenyl]cinnoline-4-carboxamide is sourced from PubChem (CID 16746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).