1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C17H23F3N4O2 — CID 118409078

IUPAC1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-3-11(2)15(25)24-8-6-13(7-9-24)22-16(26)23-14-5-4-12(10-21-14)17(18,19)20/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,21,22,23,26)/t11-/m0/s1
InChIKeyIRAAHOLDKYGTDW-NSHDSACASA-N
MW372.39 g/mol
LogP3.26
Rot. Bonds4

About 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 118409078) has the molecular formula C17H23F3N4O2 and a molecular weight of 372.39 g/mol. Its IUPAC name is 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

Compound Name1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
PubChem CID118409078
Molecular FormulaC17H23F3N4O2
Molecular Weight372.39 g/mol
Exact Mass372.18
IUPAC Name1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
SMILESCC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H23F3N4O2/c1-3-11(2)15(25)24-8-6-13(7-9-24)22-16(26)23-14-5-4-12(10-21-14)17(18,19)20/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,21,22,23,26)/t11-/m0/s1
InChIKeyIRAAHOLDKYGTDW-NSHDSACASA-N
XLogP3.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The IUPAC name of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 118409078) is 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.
What is the SMILES notation for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The canonical SMILES for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
The InChIKey is IRAAHOLDKYGTDW-NSHDSACASA-N. The full InChI is InChI=1S/C17H23F3N4O2/c1-3-11(2)15(25)24-8-6-13(7-9-24)22-16(26)23-14-5-4-12(10-21-14)17(18,19)20/h4-5,10-11,13H,3,6-9H2,1-2H3,(H2,21,22,23,26)/t11-/m0/s1.
What are the key properties of 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?
1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 372.39 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2S)-2-methylbutanoyl]piperidin-4-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 118409078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).