2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid

C27H28ClF3N4O4 — CID 123999583

IUPAC2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid
SMILESCCC1=CC=C(N2CCNC(C(F)(F)F)C2)c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)O)c2C1
InChIInChI=1S/C27H28ClF3N4O4/c1-2-16-5-8-21(34-10-9-32-23(14-34)27(29,30)31)19-12-20(26(39)35(15-24(36)37)22(19)11-16)25(38)33-13-17-3-6-18(28)7-4-17/h3-8,12,23,32H,2,9-11,13-15H2,1H3,(H,33,38)(H,36,37)
InChIKeyPGHQERDCIIHPHD-UHFFFAOYSA-N
MW564.99 g/mol
LogP3.59
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid

2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid (PubChem CID 123999583) has the molecular formula C27H28ClF3N4O4 and a molecular weight of 564.99 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid
PubChem CID123999583
Molecular FormulaC27H28ClF3N4O4
Molecular Weight564.99 g/mol
Exact Mass564.18
IUPAC Name2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid
SMILESCCC1=CC=C(N2CCNC(C(F)(F)F)C2)c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)O)c2C1
InChIInChI=1S/C27H28ClF3N4O4/c1-2-16-5-8-21(34-10-9-32-23(14-34)27(29,30)31)19-12-20(26(39)35(15-24(36)37)22(19)11-16)25(38)33-13-17-3-6-18(28)7-4-17/h3-8,12,23,32H,2,9-11,13-15H2,1H3,(H,33,38)(H,36,37)
InChIKeyPGHQERDCIIHPHD-UHFFFAOYSA-N
XLogP3.59
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.99
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid?
The IUPAC name of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid (CID 123999583) is 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid?
The canonical SMILES for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid is CCC1=CC=C(N2CCNC(C(F)(F)F)C2)c2cc(C(=O)NCc3ccc(Cl)cc3)c(=O)n(CC(=O)O)c2C1.
What is the InChIKey of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid?
The InChIKey is PGHQERDCIIHPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O4/c1-2-16-5-8-21(34-10-9-32-23(14-34)27(29,30)31)19-12-20(26(39)35(15-24(36)37)22(19)11-16)25(38)33-13-17-3-6-18(28)7-4-17/h3-8,12,23,32H,2,9-11,13-15H2,1H3,(H,33,38)(H,36,37).
What are the key properties of 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid?
2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid has a molecular weight of 564.99 g/mol, XLogP of 3.59, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)methylcarbamoyl]-8-ethyl-2-oxo-5-[3-(trifluoromethyl)piperazin-1-yl]-9H-cyclohepta[b]pyridin-1-yl]acetic acid is sourced from PubChem (CID 123999583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).