4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

C19H21ClF3N3O3 — CID 175816661

IUPAC4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(C(=O)NCc2ccc3cc(Cl)ccc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O.C2HF3O2/c18-13-4-8-16-12(9-13)3-7-15(21-16)10-20-17(22)11-1-5-14(19)6-2-11;3-2(4,5)1(6)7/h3-4,7-9,11,14H,1-2,5-6,10,19H2,(H,20,22);(H,6,7)
InChIKeyXCHNFEWRUGJVLR-UHFFFAOYSA-N
MW431.84 g/mol
LogP3.66
Rot. Bonds3

About 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid

4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175816661) has the molecular formula C19H21ClF3N3O3 and a molecular weight of 431.84 g/mol. Its IUPAC name is 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175816661
Molecular FormulaC19H21ClF3N3O3
Molecular Weight431.84 g/mol
Exact Mass431.12
IUPAC Name4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC1CCC(C(=O)NCc2ccc3cc(Cl)ccc3n2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20ClN3O.C2HF3O2/c18-13-4-8-16-12(9-13)3-7-15(21-16)10-20-17(22)11-1-5-14(19)6-2-11;3-2(4,5)1(6)7/h3-4,7-9,11,14H,1-2,5-6,10,19H2,(H,20,22);(H,6,7)
InChIKeyXCHNFEWRUGJVLR-UHFFFAOYSA-N
XLogP3.66
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.84
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(6-chloroquinolin-2-yl)methyl]-N'-hydroxyheptanediamide
CID 122182531
N-[1-(7-chloroquinolin-4-yl)pyrrolidin-3-yl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 44526007
6-chloro-N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 155521133
6-chloro-N-[2-(dimethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 155555057
6-chloro-2-(3-fluorophenyl)-3-methyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 178320925
3-[1-[(6-chloroquinolin-2-yl)methyl]piperidin-3-yl]-N-(2-fluorophenyl)propanamide
CID 45219710
5-Chloro-N-(2-oxo-1-{2-[(trifluoroacetyl)amino]ethyl}-1,2,3,4-tetrahydroquinolin-3-yl)-1H-indole-2-carboxamide
CID 10195600
2-(1-adamantyl)-N-[6-chloro-2-(piperazin-1-ylmethyl)quinolin-5-yl]acetamide;2,2,2-trifluoroacetic acid
CID 10196629
6-chloro-N-[[1-(dimethylamino)cyclopentyl]-phenylmethyl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 11698585
7-chloro-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
CID 21137425
7-chloro-3-methyl-5-(trifluoromethyl)-3,4-dihydro-2H-benzo[b][1,7]naphthyridin-1-one
CID 21137431
5-chloro-N-[2-oxo-2-[(1-propan-2-ylpiperidin-4-yl)methylamino]ethyl]-N-phenyl-1H-indole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 22135135

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid (CID 175816661) is 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is NC1CCC(C(=O)NCc2ccc3cc(Cl)ccc3n2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XCHNFEWRUGJVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O.C2HF3O2/c18-13-4-8-16-12(9-13)3-7-15(21-16)10-20-17(22)11-1-5-14(19)6-2-11;3-2(4,5)1(6)7/h3-4,7-9,11,14H,1-2,5-6,10,19H2,(H,20,22);(H,6,7).
What are the key properties of 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid?
4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 431.84 g/mol, XLogP of 3.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175816661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).