(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine

C19H21F5N2O2S — CID 70894699

IUPAC(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine
SMILESCCC[C@@](CCCN)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F5N2O2S/c1-2-8-18(9-3-10-25,15-11-13(20)4-6-16(15)21)29(27,28)14-5-7-17(26-12-14)19(22,23)24/h4-7,11-12H,2-3,8-10,25H2,1H3/t18-/m1/s1
InChIKeyZMNIJZRWBPSGKN-GOSISDBHSA-N
MW436.45 g/mol
LogP4.59
Rot. Bonds8

About (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine

(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine (PubChem CID 70894699) has the molecular formula C19H21F5N2O2S and a molecular weight of 436.45 g/mol. Its IUPAC name is (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine.

Molecular Properties

Compound Name(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine
PubChem CID70894699
Molecular FormulaC19H21F5N2O2S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC Name(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine
SMILESCCC[C@@](CCCN)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H21F5N2O2S/c1-2-8-18(9-3-10-25,15-11-13(20)4-6-16(15)21)29(27,28)14-5-7-17(26-12-14)19(22,23)24/h4-7,11-12H,2-3,8-10,25H2,1H3/t18-/m1/s1
InChIKeyZMNIJZRWBPSGKN-GOSISDBHSA-N
XLogP4.59
TPSA73.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine?
The IUPAC name of (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine (CID 70894699) is (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine.
What is the SMILES notation for (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine?
The canonical SMILES for (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine is CCC[C@@](CCCN)(c1cc(F)ccc1F)S(=O)(=O)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine?
The InChIKey is ZMNIJZRWBPSGKN-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21F5N2O2S/c1-2-8-18(9-3-10-25,15-11-13(20)4-6-16(15)21)29(27,28)14-5-7-17(26-12-14)19(22,23)24/h4-7,11-12H,2-3,8-10,25H2,1H3/t18-/m1/s1.
What are the key properties of (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine?
(4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine has a molecular weight of 436.45 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,5-difluorophenyl)-4-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]heptan-1-amine is sourced from PubChem (CID 70894699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).