(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide

C17H22FN3O2 — CID 100750172

IUPAC(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCC(Oc2ncc(F)cn2)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H22FN3O2/c18-13-10-19-17(20-11-13)23-15-8-6-14(7-9-15)21-16(22)12-4-2-1-3-5-12/h1-2,10-12,14-15H,3-9H2,(H,21,22)/t12-,14?,15?/m1/s1
InChIKeyODYFDKVRNYDTIG-LRVUVFPRSA-N
MW319.38 g/mol
LogP2.78
Rot. Bonds4

About (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide (PubChem CID 100750172) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide
PubChem CID100750172
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC1CCC(Oc2ncc(F)cn2)CC1)[C@@H]1CC=CCC1
InChIInChI=1S/C17H22FN3O2/c18-13-10-19-17(20-11-13)23-15-8-6-14(7-9-15)21-16(22)12-4-2-1-3-5-12/h1-2,10-12,14-15H,3-9H2,(H,21,22)/t12-,14?,15?/m1/s1
InChIKeyODYFDKVRNYDTIG-LRVUVFPRSA-N
XLogP2.78
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide (CID 100750172) is (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide is O=C(NC1CCC(Oc2ncc(F)cn2)CC1)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is ODYFDKVRNYDTIG-LRVUVFPRSA-N. The full InChI is InChI=1S/C17H22FN3O2/c18-13-10-19-17(20-11-13)23-15-8-6-14(7-9-15)21-16(22)12-4-2-1-3-5-12/h1-2,10-12,14-15H,3-9H2,(H,21,22)/t12-,14?,15?/m1/s1.
What are the key properties of (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 319.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 100750172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).