3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide

C20H22F3N3O2 — CID 70104507

IUPAC3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@@H]2c2ccccc2)c1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)28-17-9-8-14(19(24)27)11-15(17)12-26-16-7-4-10-25-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,25-26H,4,7,10,12H2,(H2,24,27)/t16-,18+/m0/s1
InChIKeyQFYGFHNCJJEBAD-FUHWJXTLSA-N
MW393.41 g/mol
LogP3.27
Rot. Bonds6

About 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide

3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide (PubChem CID 70104507) has the molecular formula C20H22F3N3O2 and a molecular weight of 393.41 g/mol. Its IUPAC name is 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound Name3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
PubChem CID70104507
Molecular FormulaC20H22F3N3O2
Molecular Weight393.41 g/mol
Exact Mass393.17
IUPAC Name3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide
SMILESNC(=O)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@@H]2c2ccccc2)c1
InChIInChI=1S/C20H22F3N3O2/c21-20(22,23)28-17-9-8-14(19(24)27)11-15(17)12-26-16-7-4-10-25-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,25-26H,4,7,10,12H2,(H2,24,27)/t16-,18+/m0/s1
InChIKeyQFYGFHNCJJEBAD-FUHWJXTLSA-N
XLogP3.27
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide (CID 70104507) is 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide is NC(=O)c1ccc(OC(F)(F)F)c(CN[C@H]2CCCN[C@@H]2c2ccccc2)c1.
What is the InChIKey of 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is QFYGFHNCJJEBAD-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H22F3N3O2/c21-20(22,23)28-17-9-8-14(19(24)27)11-15(17)12-26-16-7-4-10-25-18(16)13-5-2-1-3-6-13/h1-3,5-6,8-9,11,16,18,25-26H,4,7,10,12H2,(H2,24,27)/t16-,18+/m0/s1.
What are the key properties of 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide?
3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 393.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(2R,3S)-2-phenylpiperidin-3-yl]amino]methyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 70104507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).