(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C16H18F2N4O2 — CID 164633125

IUPAC(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H](C(=O)Nc1nnn(C)c1C(F)F)C2
InChIInChI=1S/C16H18F2N4O2/c1-22-13(14(17)18)15(20-21-22)19-16(23)11-4-3-10-8-12(24-2)6-5-9(10)7-11/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyGNDUAJICACODTB-NSHDSACASA-N
MW336.34 g/mol
LogP2.50
Rot. Bonds4

About (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide

(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 164633125) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID164633125
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESCOc1ccc2c(c1)CC[C@H](C(=O)Nc1nnn(C)c1C(F)F)C2
InChIInChI=1S/C16H18F2N4O2/c1-22-13(14(17)18)15(20-21-22)19-16(23)11-4-3-10-8-12(24-2)6-5-9(10)7-11/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,19,23)/t11-/m0/s1
InChIKeyGNDUAJICACODTB-NSHDSACASA-N
XLogP2.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 164633125) is (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is COc1ccc2c(c1)CC[C@H](C(=O)Nc1nnn(C)c1C(F)F)C2.
What is the InChIKey of (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is GNDUAJICACODTB-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-22-13(14(17)18)15(20-21-22)19-16(23)11-4-3-10-8-12(24-2)6-5-9(10)7-11/h5-6,8,11,14H,3-4,7H2,1-2H3,(H,19,23)/t11-/m0/s1.
What are the key properties of (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
(2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 336.34 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(difluoromethyl)-1-methyltriazol-4-yl]-6-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 164633125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).