tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate

C21H25ClF3N3O2 — CID 163228958

IUPACtert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C21H25ClF3N3O2/c1-20(2,3)30-19(29)27-14-6-4-5-13(10-14)26-17-11-18(21(23,24)25)28-16-8-7-12(22)9-15(16)17/h7-9,11,13-14H,4-6,10H2,1-3H3,(H,26,28)(H,27,29)/t13-,14+/m0/s1
InChIKeyNBOOPQAGYKWQGY-UONOGXRCSA-N
MW443.90 g/mol
LogP6.15
Rot. Bonds3

About tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate (PubChem CID 163228958) has the molecular formula C21H25ClF3N3O2 and a molecular weight of 443.90 g/mol. Its IUPAC name is tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
PubChem CID163228958
Molecular FormulaC21H25ClF3N3O2
Molecular Weight443.90 g/mol
Exact Mass443.16
IUPAC Nametert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1
InChIInChI=1S/C21H25ClF3N3O2/c1-20(2,3)30-19(29)27-14-6-4-5-13(10-14)26-17-11-18(21(23,24)25)28-16-8-7-12(22)9-15(16)17/h7-9,11,13-14H,4-6,10H2,1-3H3,(H,26,28)(H,27,29)/t13-,14+/m0/s1
InChIKeyNBOOPQAGYKWQGY-UONOGXRCSA-N
XLogP6.15
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.90
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate (CID 163228958) is tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCC[C@H](Nc2cc(C(F)(F)F)nc3ccc(Cl)cc23)C1.
What is the InChIKey of tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
The InChIKey is NBOOPQAGYKWQGY-UONOGXRCSA-N. The full InChI is InChI=1S/C21H25ClF3N3O2/c1-20(2,3)30-19(29)27-14-6-4-5-13(10-14)26-17-11-18(21(23,24)25)28-16-8-7-12(22)9-15(16)17/h7-9,11,13-14H,4-6,10H2,1-3H3,(H,26,28)(H,27,29)/t13-,14+/m0/s1.
What are the key properties of tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate has a molecular weight of 443.90 g/mol, XLogP of 6.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,3S)-3-[[6-chloro-2-(trifluoromethyl)quinolin-4-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 163228958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).