tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate

C22H24F3N3O3 — CID 163236042

IUPACtert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2c(C(N)=O)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3N3O3/c1-21(2,3)31-20(30)27-14-11-17-16(19(26)29)5-4-6-18(17)28(12-14)15-9-7-13(8-10-15)22(23,24)25/h4-10,14H,11-12H2,1-3H3,(H2,26,29)(H,27,30)
InChIKeyHACKQICPMAAWJJ-UHFFFAOYSA-N
MW435.45 g/mol
LogP4.39
Rot. Bonds3

About tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate

tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate (PubChem CID 163236042) has the molecular formula C22H24F3N3O3 and a molecular weight of 435.45 g/mol. Its IUPAC name is tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
PubChem CID163236042
Molecular FormulaC22H24F3N3O3
Molecular Weight435.45 g/mol
Exact Mass435.18
IUPAC Nametert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2c(C(N)=O)cccc2N(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H24F3N3O3/c1-21(2,3)31-20(30)27-14-11-17-16(19(26)29)5-4-6-18(17)28(12-14)15-9-7-13(8-10-15)22(23,24)25/h4-10,14H,11-12H2,1-3H3,(H2,26,29)(H,27,30)
InChIKeyHACKQICPMAAWJJ-UHFFFAOYSA-N
XLogP4.39
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridin-3-yl]carbamate
CID 163235847
N-[5-cyano-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235790
2-[(3R)-3-(prop-2-enoylamino)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-5-yl]acetic acid
CID 175994010
tert-butyl N-(1-phenyl-3,4-dihydro-2H-quinolin-3-yl)carbamate;1-phenyl-3,4-dihydro-2H-quinolin-3-amine
CID 161187863
tert-butyl N-[[1-[(3-carbamoylphenyl)methyl]-4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-5H-pyrazolo[4,5-b]pyridin-6-yl]methyl]carbamate
CID 169043710
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
tert-butyl N-[1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 175141152
N-[5-(morpholin-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]prop-2-enamide
CID 163235786
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
tert-butyl N-[1-[5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carbonyl]azetidin-3-yl]carbamate
CID 163266725
N-[1-(3,4-dimethoxyphenyl)-5-oxopyrrolidin-3-yl]-4-(trifluoromethyl)benzamide
CID 43971351
tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 68615181

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate (CID 163236042) is tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2c(C(N)=O)cccc2N(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate?
The InChIKey is HACKQICPMAAWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O3/c1-21(2,3)31-20(30)27-14-11-17-16(19(26)29)5-4-6-18(17)28(12-14)15-9-7-13(8-10-15)22(23,24)25/h4-10,14H,11-12H2,1-3H3,(H2,26,29)(H,27,30).
What are the key properties of tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate?
tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate has a molecular weight of 435.45 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-carbamoyl-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-3-yl]carbamate is sourced from PubChem (CID 163236042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).