[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone

C25H31F2N3O3 — CID 176922797

IUPAC[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone
SMILESCOc1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-25(26,27)19-5-9-21(10-6-19)30(22-17-28-12-11-23(22)32-2)20-7-3-18(4-8-20)24(31)29-13-15-33-16-14-29/h5-6,9-12,17-18,20H,3-4,7-8,13-16H2,1-2H3
InChIKeySCGZSAJSRIBHSZ-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.76
Rot. Bonds6

About [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone

[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone (PubChem CID 176922797) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone
PubChem CID176922797
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Name[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone
SMILESCOc1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCC(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C25H31F2N3O3/c1-25(26,27)19-5-9-21(10-6-19)30(22-17-28-12-11-23(22)32-2)20-7-3-18(4-8-20)24(31)29-13-15-33-16-14-29/h5-6,9-12,17-18,20H,3-4,7-8,13-16H2,1-2H3
InChIKeySCGZSAJSRIBHSZ-UHFFFAOYSA-N
XLogP4.76
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone (CID 176922797) is [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone is COc1ccncc1N(c1ccc(C(C)(F)F)cc1)C1CCC(C(=O)N2CCOCC2)CC1.
What is the InChIKey of [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone?
The InChIKey is SCGZSAJSRIBHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-25(26,27)19-5-9-21(10-6-19)30(22-17-28-12-11-23(22)32-2)20-7-3-18(4-8-20)24(31)29-13-15-33-16-14-29/h5-6,9-12,17-18,20H,3-4,7-8,13-16H2,1-2H3.
What are the key properties of [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone?
[4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone has a molecular weight of 459.54 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,1-difluoroethyl)-N-(4-methoxy-3-pyridinyl)anilino]cyclohexyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 176922797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).