(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide

C17H22FN5O2 — CID 124854460

IUPAC(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)N2CCOC[C@H]2c2ncnn2C)cc1F
InChIInChI=1S/C17H22FN5O2/c1-11-4-5-13(8-14(11)18)12(2)21-17(24)23-6-7-25-9-15(23)16-19-10-20-22(16)3/h4-5,8,10,12,15H,6-7,9H2,1-3H3,(H,21,24)/t12-,15-/m0/s1
InChIKeyXJBUOIWHGXGXMQ-WFASDCNBSA-N
MW347.39 g/mol
LogP2.11
Rot. Bonds3

About (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide

(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide (PubChem CID 124854460) has the molecular formula C17H22FN5O2 and a molecular weight of 347.39 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
PubChem CID124854460
Molecular FormulaC17H22FN5O2
Molecular Weight347.39 g/mol
Exact Mass347.18
IUPAC Name(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide
SMILESCc1ccc([C@H](C)NC(=O)N2CCOC[C@H]2c2ncnn2C)cc1F
InChIInChI=1S/C17H22FN5O2/c1-11-4-5-13(8-14(11)18)12(2)21-17(24)23-6-7-25-9-15(23)16-19-10-20-22(16)3/h4-5,8,10,12,15H,6-7,9H2,1-3H3,(H,21,24)/t12-,15-/m0/s1
InChIKeyXJBUOIWHGXGXMQ-WFASDCNBSA-N
XLogP2.11
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide (CID 124854460) is (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide is Cc1ccc([C@H](C)NC(=O)N2CCOC[C@H]2c2ncnn2C)cc1F.
What is the InChIKey of (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
The InChIKey is XJBUOIWHGXGXMQ-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22FN5O2/c1-11-4-5-13(8-14(11)18)12(2)21-17(24)23-6-7-25-9-15(23)16-19-10-20-22(16)3/h4-5,8,10,12,15H,6-7,9H2,1-3H3,(H,21,24)/t12-,15-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide?
(3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide has a molecular weight of 347.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(3-fluoro-4-methylphenyl)ethyl]-3-(2-methyl-1,2,4-triazol-3-yl)morpholine-4-carboxamide is sourced from PubChem (CID 124854460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).