methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate

C28H33F3N4O3 — CID 163228960

IUPACmethyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)NC1CCC(C2C(C)=CC=C3N=C(C(F)(F)F)C=C(N)C32C)CC1)c1ccccc1
InChIInChI=1S/C28H33F3N4O3/c1-16-9-14-21-27(2,20(32)15-22(34-21)28(29,30)31)23(16)17-10-12-19(13-11-17)33-25(36)24(35-26(37)38-3)18-7-5-4-6-8-18/h4-9,14-15,17,19,23-24H,10-13,32H2,1-3H3,(H,33,36)(H,35,37)/t17?,19?,23?,24-,27?/m1/s1
InChIKeyPQUSVSHRPYEZSZ-MTTSRTMNSA-N
MW530.59 g/mol
LogP5.08
Rot. Bonds5

About methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate (PubChem CID 163228960) has the molecular formula C28H33F3N4O3 and a molecular weight of 530.59 g/mol. Its IUPAC name is methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate
PubChem CID163228960
Molecular FormulaC28H33F3N4O3
Molecular Weight530.59 g/mol
Exact Mass530.25
IUPAC Namemethyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)NC1CCC(C2C(C)=CC=C3N=C(C(F)(F)F)C=C(N)C32C)CC1)c1ccccc1
InChIInChI=1S/C28H33F3N4O3/c1-16-9-14-21-27(2,20(32)15-22(34-21)28(29,30)31)23(16)17-10-12-19(13-11-17)33-25(36)24(35-26(37)38-3)18-7-5-4-6-8-18/h4-9,14-15,17,19,23-24H,10-13,32H2,1-3H3,(H,33,36)(H,35,37)/t17?,19?,23?,24-,27?/m1/s1
InChIKeyPQUSVSHRPYEZSZ-MTTSRTMNSA-N
XLogP5.08
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate with MolForge

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Related Compounds

3-(3,4-difluorophenyl)-N-[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-4a,5,6,7,8,9,10,10a-octahydrocycloocta[c]pyridine-1-carboxamide
CID 90932657
methyl N-[2-[(2Z)-2-[6-(3-fluoro-4-methylphenyl)-3,4-dimethyl-4,5-dihydro-3H-pyridin-2-ylidene]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 123928701

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate (CID 163228960) is methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)NC1CCC(C2C(C)=CC=C3N=C(C(F)(F)F)C=C(N)C32C)CC1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is PQUSVSHRPYEZSZ-MTTSRTMNSA-N. The full InChI is InChI=1S/C28H33F3N4O3/c1-16-9-14-21-27(2,20(32)15-22(34-21)28(29,30)31)23(16)17-10-12-19(13-11-17)33-25(36)24(35-26(37)38-3)18-7-5-4-6-8-18/h4-9,14-15,17,19,23-24H,10-13,32H2,1-3H3,(H,33,36)(H,35,37)/t17?,19?,23?,24-,27?/m1/s1.
What are the key properties of methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 530.59 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[[4-[4-amino-4a,6-dimethyl-2-(trifluoromethyl)-5H-quinolin-5-yl]cyclohexyl]amino]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 163228960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).