3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile

C19H18F3N3O2 — CID 75536119

IUPAC3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-5-4-13(10-24-16)14-7-15(26)18(27)17(14)25-9-12-3-1-2-11(6-12)8-23/h1-6,10,14-15,17-18,25-27H,7,9H2/t14-,15-,17-,18-/m1/s1
InChIKeyRSXWXUINVOEUPH-JOCBIADPSA-N
MW377.37 g/mol
LogP2.34
Rot. Bonds4

About 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile

3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile (PubChem CID 75536119) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile
PubChem CID75536119
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile
SMILESN#Cc1cccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)nc2)c1
InChIInChI=1S/C19H18F3N3O2/c20-19(21,22)16-5-4-13(10-24-16)14-7-15(26)18(27)17(14)25-9-12-3-1-2-11(6-12)8-23/h1-6,10,14-15,17-18,25-27H,7,9H2/t14-,15-,17-,18-/m1/s1
InChIKeyRSXWXUINVOEUPH-JOCBIADPSA-N
XLogP2.34
TPSA89.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile?
The IUPAC name of 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile (CID 75536119) is 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile.
What is the SMILES notation for 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile?
The canonical SMILES for 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile is N#Cc1cccc(CN[C@H]2[C@H](O)[C@H](O)C[C@@H]2c2ccc(C(F)(F)F)nc2)c1.
What is the InChIKey of 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile?
The InChIKey is RSXWXUINVOEUPH-JOCBIADPSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c20-19(21,22)16-5-4-13(10-24-16)14-7-15(26)18(27)17(14)25-9-12-3-1-2-11(6-12)8-23/h1-6,10,14-15,17-18,25-27H,7,9H2/t14-,15-,17-,18-/m1/s1.
What are the key properties of 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile?
3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile has a molecular weight of 377.37 g/mol, XLogP of 2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1R,2S,3R,5R)-2,3-dihydroxy-5-[6-(trifluoromethyl)-3-pyridinyl]cyclopentyl]amino]methyl]benzonitrile is sourced from PubChem (CID 75536119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).