1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid

C27H28F3N3O3 — CID 53385978

IUPAC1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C27H28F3N3O3/c1-4-21-18(13-33-14-20(15-33)26(34)35)6-5-7-22(21)19-11-31-25(32-12-19)17-8-9-24(36-16(2)3)23(10-17)27(28,29)30/h5-12,16,20H,4,13-15H2,1-3H3,(H,34,35)
InChIKeyFOEFJEPYZBMQFO-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.70
Rot. Bonds8

About 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid

1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 53385978) has the molecular formula C27H28F3N3O3 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
PubChem CID53385978
Molecular FormulaC27H28F3N3O3
Molecular Weight499.53 g/mol
Exact Mass499.21
IUPAC Name1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid
SMILESCCc1c(CN2CC(C(=O)O)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1
InChIInChI=1S/C27H28F3N3O3/c1-4-21-18(13-33-14-20(15-33)26(34)35)6-5-7-22(21)19-11-31-25(32-12-19)17-8-9-24(36-16(2)3)23(10-17)27(28,29)30/h5-12,16,20H,4,13-15H2,1-3H3,(H,34,35)
InChIKeyFOEFJEPYZBMQFO-UHFFFAOYSA-N
XLogP5.70
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid (CID 53385978) is 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid is CCc1c(CN2CC(C(=O)O)C2)cccc1-c1cnc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)nc1.
What is the InChIKey of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is FOEFJEPYZBMQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O3/c1-4-21-18(13-33-14-20(15-33)26(34)35)6-5-7-22(21)19-11-31-25(32-12-19)17-8-9-24(36-16(2)3)23(10-17)27(28,29)30/h5-12,16,20H,4,13-15H2,1-3H3,(H,34,35).
What are the key properties of 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid?
1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-ethyl-3-[2-[4-propan-2-yloxy-3-(trifluoromethyl)phenyl]pyrimidin-5-yl]phenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 53385978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).