2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide

C24H23ClF3N5O3 — CID 11852295

IUPAC2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide
SMILESO=C(Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1C(F)(F)F)c1cc(O)ccc1Cl
InChIInChI=1S/C24H23ClF3N5O3/c25-19-8-5-16(34)13-18(19)22(35)31-20-14-29-23(32-21(20)24(26,27)28)30-15-3-6-17(7-4-15)36-12-11-33-9-1-2-10-33/h3-8,13-14,34H,1-2,9-12H2,(H,31,35)(H,29,30,32)
InChIKeyXHMYGUNYJUJZGR-UHFFFAOYSA-N
MW521.93 g/mol
LogP5.32
Rot. Bonds8

About 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide

2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide (PubChem CID 11852295) has the molecular formula C24H23ClF3N5O3 and a molecular weight of 521.93 g/mol. Its IUPAC name is 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide
PubChem CID11852295
Molecular FormulaC24H23ClF3N5O3
Molecular Weight521.93 g/mol
Exact Mass521.14
IUPAC Name2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide
SMILESO=C(Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1C(F)(F)F)c1cc(O)ccc1Cl
InChIInChI=1S/C24H23ClF3N5O3/c25-19-8-5-16(34)13-18(19)22(35)31-20-14-29-23(32-21(20)24(26,27)28)30-15-3-6-17(7-4-15)36-12-11-33-9-1-2-10-33/h3-8,13-14,34H,1-2,9-12H2,(H,31,35)(H,29,30,32)
InChIKeyXHMYGUNYJUJZGR-UHFFFAOYSA-N
XLogP5.32
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.93
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The IUPAC name of 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide (CID 11852295) is 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide.
What is the SMILES notation for 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The canonical SMILES for 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide is O=C(Nc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1C(F)(F)F)c1cc(O)ccc1Cl.
What is the InChIKey of 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
The InChIKey is XHMYGUNYJUJZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3/c25-19-8-5-16(34)13-18(19)22(35)31-20-14-29-23(32-21(20)24(26,27)28)30-15-3-6-17(7-4-15)36-12-11-33-9-1-2-10-33/h3-8,13-14,34H,1-2,9-12H2,(H,31,35)(H,29,30,32).
What are the key properties of 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide?
2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide has a molecular weight of 521.93 g/mol, XLogP of 5.32, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-hydroxy-N-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-4-(trifluoromethyl)pyrimidin-5-yl]benzamide is sourced from PubChem (CID 11852295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).