3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid

C34H39F3N6O5 — CID 154684303

IUPAC3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)O)C3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H39F3N6O5/c1-22-29(19-27(21-38-22)40-31(44)23-3-2-4-26(15-23)34(35,36)37)25-18-30(43-10-12-47-13-11-43)32(39-20-25)48-14-9-41-5-7-42(8-6-41)28-16-24(17-28)33(45)46/h2-4,15,18-21,24,28H,5-14,16-17H2,1H3,(H,40,44)(H,45,46)
InChIKeyJEZXVLBEAVXYHM-UHFFFAOYSA-N
MW668.72 g/mol
LogP4.42
Rot. Bonds10

About 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid

3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (PubChem CID 154684303) has the molecular formula C34H39F3N6O5 and a molecular weight of 668.72 g/mol. Its IUPAC name is 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
PubChem CID154684303
Molecular FormulaC34H39F3N6O5
Molecular Weight668.72 g/mol
Exact Mass668.29
IUPAC Name3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid
SMILESCc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)O)C3)CC2)c(N2CCOCC2)c1
InChIInChI=1S/C34H39F3N6O5/c1-22-29(19-27(21-38-22)40-31(44)23-3-2-4-26(15-23)34(35,36)37)25-18-30(43-10-12-47-13-11-43)32(39-20-25)48-14-9-41-5-7-42(8-6-41)28-16-24(17-28)33(45)46/h2-4,15,18-21,24,28H,5-14,16-17H2,1H3,(H,40,44)(H,45,46)
InChIKeyJEZXVLBEAVXYHM-UHFFFAOYSA-N
XLogP4.42
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.72
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid (CID 154684303) is 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OCCN2CCN(C3CC(C(=O)O)C3)CC2)c(N2CCOCC2)c1.
What is the InChIKey of 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
The InChIKey is JEZXVLBEAVXYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N6O5/c1-22-29(19-27(21-38-22)40-31(44)23-3-2-4-26(15-23)34(35,36)37)25-18-30(43-10-12-47-13-11-43)32(39-20-25)48-14-9-41-5-7-42(8-6-41)28-16-24(17-28)33(45)46/h2-4,15,18-21,24,28H,5-14,16-17H2,1H3,(H,40,44)(H,45,46).
What are the key properties of 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid?
3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid has a molecular weight of 668.72 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[[5-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]-3-pyridinyl]-3-morpholin-4-yl-2-pyridinyl]oxy]ethyl]piperazin-1-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 154684303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).