2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide

C27H38ClFN4O2 — CID 123896522

IUPAC2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide
SMILESCCN(C(=O)CC1=C(F)C=C(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1)C(C)C
InChIInChI=1S/C27H38ClFN4O2/c1-4-33(18(2)3)26(34)14-21-5-6-23(15-25(21)29)35-12-9-20-13-24(20)19-7-10-32(11-8-19)27-30-16-22(28)17-31-27/h15-20,24H,4-14H2,1-3H3
InChIKeyFVYDXLPJCBNDMH-UHFFFAOYSA-N
MW505.08 g/mol
LogP5.94
Rot. Bonds10

About 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide

2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide (PubChem CID 123896522) has the molecular formula C27H38ClFN4O2 and a molecular weight of 505.08 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide
PubChem CID123896522
Molecular FormulaC27H38ClFN4O2
Molecular Weight505.08 g/mol
Exact Mass504.27
IUPAC Name2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide
SMILESCCN(C(=O)CC1=C(F)C=C(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1)C(C)C
InChIInChI=1S/C27H38ClFN4O2/c1-4-33(18(2)3)26(34)14-21-5-6-23(15-25(21)29)35-12-9-20-13-24(20)19-7-10-32(11-8-19)27-30-16-22(28)17-31-27/h15-20,24H,4-14H2,1-3H3
InChIKeyFVYDXLPJCBNDMH-UHFFFAOYSA-N
XLogP5.94
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.08
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide (CID 123896522) is 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide is CCN(C(=O)CC1=C(F)C=C(OCCC2CC2C2CCN(c3ncc(Cl)cn3)CC2)CC1)C(C)C.
What is the InChIKey of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide?
The InChIKey is FVYDXLPJCBNDMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClFN4O2/c1-4-33(18(2)3)26(34)14-21-5-6-23(15-25(21)29)35-12-9-20-13-24(20)19-7-10-32(11-8-19)27-30-16-22(28)17-31-27/h15-20,24H,4-14H2,1-3H3.
What are the key properties of 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide?
2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide has a molecular weight of 505.08 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorocyclohexa-1,3-dien-1-yl]-N-ethyl-N-propan-2-ylacetamide is sourced from PubChem (CID 123896522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).