4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

C24H21ClF3N5O3 — CID 59484610

IUPAC4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C24H21ClF3N5O3/c25-19-12-16(4-5-20(19)36-17-3-1-2-15(11-17)24(26,27)28)33-22-18-10-14(23(35)30-8-9-34)6-7-29-21(18)31-13-32-22/h1-5,10-13,34H,6-9H2,(H,30,35)(H2,29,31,32,33)
InChIKeyTVQSEOBXKSIHNK-UHFFFAOYSA-N
MW519.91 g/mol
LogP4.99
Rot. Bonds7

About 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide

4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (PubChem CID 59484610) has the molecular formula C24H21ClF3N5O3 and a molecular weight of 519.91 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
PubChem CID59484610
Molecular FormulaC24H21ClF3N5O3
Molecular Weight519.91 g/mol
Exact Mass519.13
IUPAC Name4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide
SMILESO=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
InChIInChI=1S/C24H21ClF3N5O3/c25-19-12-16(4-5-20(19)36-17-3-1-2-15(11-17)24(26,27)28)33-22-18-10-14(23(35)30-8-9-34)6-7-29-21(18)31-13-32-22/h1-5,10-13,34H,6-9H2,(H,30,35)(H2,29,31,32,33)
InChIKeyTVQSEOBXKSIHNK-UHFFFAOYSA-N
XLogP4.99
TPSA108.40 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.91
LogP ≤ 54.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The IUPAC name of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide (CID 59484610) is 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide.
What is the SMILES notation for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The canonical SMILES for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.
What is the InChIKey of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
The InChIKey is TVQSEOBXKSIHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3/c25-19-12-16(4-5-20(19)36-17-3-1-2-15(11-17)24(26,27)28)33-22-18-10-14(23(35)30-8-9-34)6-7-29-21(18)31-13-32-22/h1-5,10-13,34H,6-9H2,(H,30,35)(H2,29,31,32,33).
What are the key properties of 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide?
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide has a molecular weight of 519.91 g/mol, XLogP of 4.99, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-N-(2-hydroxyethyl)-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxamide is sourced from PubChem (CID 59484610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).