(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol

C20H18F6N2O — CID 118627059

IUPAC(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol
SMILESO[C@H]1CNCCC[C@@H]1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F6N2O/c21-19(22,23)11-3-5-15-13(8-11)14-9-12(20(24,25)26)4-6-16(14)28(15)17-2-1-7-27-10-18(17)29/h3-6,8-9,17-18,27,29H,1-2,7,10H2/t17-,18-/m0/s1
InChIKeySCGIPTPYXPTGLO-ROUUACIJSA-N
MW416.37 g/mol
LogP5.12
Rot. Bonds1

About (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol

(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol (PubChem CID 118627059) has the molecular formula C20H18F6N2O and a molecular weight of 416.37 g/mol. Its IUPAC name is (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol
PubChem CID118627059
Molecular FormulaC20H18F6N2O
Molecular Weight416.37 g/mol
Exact Mass416.13
IUPAC Name(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol
SMILESO[C@H]1CNCCC[C@@H]1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C20H18F6N2O/c21-19(22,23)11-3-5-15-13(8-11)14-9-12(20(24,25)26)4-6-16(14)28(15)17-2-1-7-27-10-18(17)29/h3-6,8-9,17-18,27,29H,1-2,7,10H2/t17-,18-/m0/s1
InChIKeySCGIPTPYXPTGLO-ROUUACIJSA-N
XLogP5.12
TPSA37.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.37
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The IUPAC name of (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol (CID 118627059) is (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol.
What is the SMILES notation for (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The canonical SMILES for (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol is O[C@H]1CNCCC[C@@H]1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21.
What is the InChIKey of (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
The InChIKey is SCGIPTPYXPTGLO-ROUUACIJSA-N. The full InChI is InChI=1S/C20H18F6N2O/c21-19(22,23)11-3-5-15-13(8-11)14-9-12(20(24,25)26)4-6-16(14)28(15)17-2-1-7-27-10-18(17)29/h3-6,8-9,17-18,27,29H,1-2,7,10H2/t17-,18-/m0/s1.
What are the key properties of (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol?
(3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol has a molecular weight of 416.37 g/mol, XLogP of 5.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[3,6-bis(trifluoromethyl)carbazol-9-yl]azepan-3-ol is sourced from PubChem (CID 118627059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).