trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide

C21H23FN2O3 — CID 71201953

IUPACtrans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(OC2CCC2)nc1)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-15-7-4-13(5-8-15)17-10-18(17)21(26)24-19(12-25)14-6-9-20(23-11-14)27-16-2-1-3-16/h4-9,11,16-19,25H,1-3,10,12H2,(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyFCMRWVBXSWDTIB-QYZOEREBSA-N
MW370.42 g/mol
LogP3.11
Rot. Bonds7

About trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide

trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide (PubChem CID 71201953) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
PubChem CID71201953
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Nametrans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide
SMILESO=C(N[C@@H](CO)c1ccc(OC2CCC2)nc1)[C@H]1C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c22-15-7-4-13(5-8-15)17-10-18(17)21(26)24-19(12-25)14-6-9-20(23-11-14)27-16-2-1-3-16/h4-9,11,16-19,25H,1-3,10,12H2,(H,24,26)/t17-,18+,19+/m1/s1
InChIKeyFCMRWVBXSWDTIB-QYZOEREBSA-N
XLogP3.11
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide (CID 71201953) is trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide is O=C(N[C@@H](CO)c1ccc(OC2CCC2)nc1)[C@H]1C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is FCMRWVBXSWDTIB-QYZOEREBSA-N. The full InChI is InChI=1S/C21H23FN2O3/c22-15-7-4-13(5-8-15)17-10-18(17)21(26)24-19(12-25)14-6-9-20(23-11-14)27-16-2-1-3-16/h4-9,11,16-19,25H,1-3,10,12H2,(H,24,26)/t17-,18+,19+/m1/s1.
What are the key properties of trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide?
trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 370.42 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[(1R)-1-(6-cyclobutyloxy-3-pyridinyl)-2-hydroxyethyl]-2-(4-fluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 71201953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).