4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol

C20H31F2N3O3 — CID 162790702

IUPAC4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NC3CCC(F)(F)CC3)CC(O)C2CO)n1
InChIInChI=1S/C20H31F2N3O3/c1-28-9-5-19-23-8-4-14(25-19)10-15-16(12-26)18(27)11-17(15)24-13-2-6-20(21,22)7-3-13/h4,8,13,15-18,24,26-27H,2-3,5-7,9-12H2,1H3
InChIKeyZSLRDGKGHJBKJN-UHFFFAOYSA-N
MW399.48 g/mol
LogP1.73
Rot. Bonds8

About 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol

4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (PubChem CID 162790702) has the molecular formula C20H31F2N3O3 and a molecular weight of 399.48 g/mol. Its IUPAC name is 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
PubChem CID162790702
Molecular FormulaC20H31F2N3O3
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol
SMILESCOCCc1nccc(CC2C(NC3CCC(F)(F)CC3)CC(O)C2CO)n1
InChIInChI=1S/C20H31F2N3O3/c1-28-9-5-19-23-8-4-14(25-19)10-15-16(12-26)18(27)11-17(15)24-13-2-6-20(21,22)7-3-13/h4,8,13,15-18,24,26-27H,2-3,5-7,9-12H2,1H3
InChIKeyZSLRDGKGHJBKJN-UHFFFAOYSA-N
XLogP1.73
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The IUPAC name of 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol (CID 162790702) is 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol.
What is the SMILES notation for 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The canonical SMILES for 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is COCCc1nccc(CC2C(NC3CCC(F)(F)CC3)CC(O)C2CO)n1.
What is the InChIKey of 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
The InChIKey is ZSLRDGKGHJBKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F2N3O3/c1-28-9-5-19-23-8-4-14(25-19)10-15-16(12-26)18(27)11-17(15)24-13-2-6-20(21,22)7-3-13/h4,8,13,15-18,24,26-27H,2-3,5-7,9-12H2,1H3.
What are the key properties of 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol?
4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol has a molecular weight of 399.48 g/mol, XLogP of 1.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4-difluorocyclohexyl)amino]-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]cyclopentan-1-ol is sourced from PubChem (CID 162790702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).