(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol

C21H25ClF3NOS — CID 24890501

IUPAC(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol
SMILESCC(C)[C@@H](O)C(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H25ClF3NOS/c1-13(2)20(27)19(26)8-3-5-14-9-10-17(12-18(14)22)28-16-7-4-6-15(11-16)21(23,24)25/h4,6-7,9-13,19-20,27H,3,5,8,26H2,1-2H3/t19?,20-/m1/s1
InChIKeyIPONGMVMBAGUEI-GFOWMXPYSA-N
MW431.95 g/mol
LogP6.18
Rot. Bonds8

About (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol

(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol (PubChem CID 24890501) has the molecular formula C21H25ClF3NOS and a molecular weight of 431.95 g/mol. Its IUPAC name is (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol.

Molecular Properties

Compound Name(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol
PubChem CID24890501
Molecular FormulaC21H25ClF3NOS
Molecular Weight431.95 g/mol
Exact Mass431.13
IUPAC Name(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol
SMILESCC(C)[C@@H](O)C(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C21H25ClF3NOS/c1-13(2)20(27)19(26)8-3-5-14-9-10-17(12-18(14)22)28-16-7-4-6-15(11-16)21(23,24)25/h4,6-7,9-13,19-20,27H,3,5,8,26H2,1-2H3/t19?,20-/m1/s1
InChIKeyIPONGMVMBAGUEI-GFOWMXPYSA-N
XLogP6.18
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.95
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol?
The IUPAC name of (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol (CID 24890501) is (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol.
What is the SMILES notation for (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol?
The canonical SMILES for (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol is CC(C)[C@@H](O)C(N)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol?
The InChIKey is IPONGMVMBAGUEI-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H25ClF3NOS/c1-13(2)20(27)19(26)8-3-5-14-9-10-17(12-18(14)22)28-16-7-4-6-15(11-16)21(23,24)25/h4,6-7,9-13,19-20,27H,3,5,8,26H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol?
(3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol has a molecular weight of 431.95 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-amino-7-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylheptan-3-ol is sourced from PubChem (CID 24890501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).