3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

C29H25Cl2F4N5O — CID 140837047

IUPAC3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCC(F)(F)F)CC4)c3c2)c1
InChIInChI=1S/C29H25Cl2F4N5O/c30-20-10-18(11-21(31)15-20)26-27(40-7-3-23(4-8-40)37-6-5-29(33,34)35)24-14-16(1-2-25(24)38-39-26)17-9-19(28(36)41)13-22(32)12-17/h1-2,9-15,23,37H,3-8H2,(H2,36,41)
InChIKeyHAVAMOMVLXTVFK-UHFFFAOYSA-N
MW606.45 g/mol
LogP7.02
Rot. Bonds7

About 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide

3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (PubChem CID 140837047) has the molecular formula C29H25Cl2F4N5O and a molecular weight of 606.45 g/mol. Its IUPAC name is 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
PubChem CID140837047
Molecular FormulaC29H25Cl2F4N5O
Molecular Weight606.45 g/mol
Exact Mass605.14
IUPAC Name3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide
SMILESNC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCC(F)(F)F)CC4)c3c2)c1
InChIInChI=1S/C29H25Cl2F4N5O/c30-20-10-18(11-21(31)15-20)26-27(40-7-3-23(4-8-40)37-6-5-29(33,34)35)24-14-16(1-2-25(24)38-39-26)17-9-19(28(36)41)13-22(32)12-17/h1-2,9-15,23,37H,3-8H2,(H2,36,41)
InChIKeyHAVAMOMVLXTVFK-UHFFFAOYSA-N
XLogP7.02
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.45
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The IUPAC name of 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide (CID 140837047) is 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide.
What is the SMILES notation for 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The canonical SMILES for 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is NC(=O)c1cc(F)cc(-c2ccc3nnc(-c4cc(Cl)cc(Cl)c4)c(N4CCC(NCCC(F)(F)F)CC4)c3c2)c1.
What is the InChIKey of 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
The InChIKey is HAVAMOMVLXTVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2F4N5O/c30-20-10-18(11-21(31)15-20)26-27(40-7-3-23(4-8-40)37-6-5-29(33,34)35)24-14-16(1-2-25(24)38-39-26)17-9-19(28(36)41)13-22(32)12-17/h1-2,9-15,23,37H,3-8H2,(H2,36,41).
What are the key properties of 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide?
3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide has a molecular weight of 606.45 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dichlorophenyl)-4-[4-(3,3,3-trifluoropropylamino)piperidin-1-yl]cinnolin-6-yl]-5-fluorobenzamide is sourced from PubChem (CID 140837047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).