tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate

C37H35F4N3O4 — CID 155122279

IUPACtert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)C2Cc3ccccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C37H35F4N3O4/c1-21-13-16-26(20-28(21)37(39,40)41)42-33(45)27-19-24-10-6-7-12-30(24)44(34(46)31-22(2)9-8-11-29(31)38)32(27)23-14-17-25(18-15-23)43-35(47)48-36(3,4)5/h6-18,20,27,32H,19H2,1-5H3,(H,42,45)(H,43,47)/t27?,32-/m0/s1
InChIKeyKCKNBJUCHJLKKS-YCUNKVRLSA-N
MW661.70 g/mol
LogP9.01
Rot. Bonds5

About tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate

tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate (PubChem CID 155122279) has the molecular formula C37H35F4N3O4 and a molecular weight of 661.70 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate
PubChem CID155122279
Molecular FormulaC37H35F4N3O4
Molecular Weight661.70 g/mol
Exact Mass661.26
IUPAC Nametert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate
SMILESCc1ccc(NC(=O)C2Cc3ccccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F
InChIInChI=1S/C37H35F4N3O4/c1-21-13-16-26(20-28(21)37(39,40)41)42-33(45)27-19-24-10-6-7-12-30(24)44(34(46)31-22(2)9-8-11-29(31)38)32(27)23-14-17-25(18-15-23)43-35(47)48-36(3,4)5/h6-18,20,27,32H,19H2,1-5H3,(H,42,45)(H,43,47)/t27?,32-/m0/s1
InChIKeyKCKNBJUCHJLKKS-YCUNKVRLSA-N
XLogP9.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.70
LogP ≤ 59.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

(3S)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 166907643
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-6-fluoro-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155099016
(3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-(4-hydroxy-3-methylphenyl)-3,4-dihydro-2H-quinoline-3-carboxamide
CID 163525595
methyl (2R,3S,4aR,7aR)-1-(2-fluoro-6-methylbenzoyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylate
CID 170687749
2-(4-aminophenyl)-1-(2-chlorobenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide
CID 155113774
cyclopentyl-[4-[(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]piperidin-2-yl]phenyl]-oxoazanium
CID 156738073
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-N-[3-(1,1-difluoroethyl)-4-methylphenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carboxamide
CID 46830716
(2R,3S)-2-(4-aminophenyl)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[(3,3,4,4-tetradeuteriocyclopentyl)amino]phenyl]piperidine-3-carboxamide
CID 159211116
(2S,3R)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide;bis((2R,3S)-1-(2-chlorobenzoyl)-2-[4-(cyclopentylamino)phenyl]-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-3-carboxamide);methyl thiohypofluorite
CID 163443229
(2R,3S)-1-(2-fluoro-6-methylbenzoyl)-2-phenyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 59376161
(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2,6-dimethylbenzoyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 70826704
1-(2-fluoro-6-methylbenzoyl)-N-(4-methyl-3-pyrrolidin-1-ylphenyl)-2-[4-(oxan-4-ylamino)phenyl]piperidine-3-carboxamide
CID 75214882

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate (CID 155122279) is tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate is Cc1ccc(NC(=O)C2Cc3ccccc3N(C(=O)c3c(C)cccc3F)[C@H]2c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate?
The InChIKey is KCKNBJUCHJLKKS-YCUNKVRLSA-N. The full InChI is InChI=1S/C37H35F4N3O4/c1-21-13-16-26(20-28(21)37(39,40)41)42-33(45)27-19-24-10-6-7-12-30(24)44(34(46)31-22(2)9-8-11-29(31)38)32(27)23-14-17-25(18-15-23)43-35(47)48-36(3,4)5/h6-18,20,27,32H,19H2,1-5H3,(H,42,45)(H,43,47)/t27?,32-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate?
tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate has a molecular weight of 661.70 g/mol, XLogP of 9.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2R)-1-(2-fluoro-6-methylbenzoyl)-3-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-3,4-dihydro-2H-quinolin-2-yl]phenyl]carbamate is sourced from PubChem (CID 155122279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).