1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine

C33H40F3N3 — CID 143069963

IUPAC1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine
SMILESCC(CCC1C(C)c2cc(C(F)F)ccc2N[C@H]1c1ccccc1)CN1CCC(Nc2ccc(F)cc2)CC1
InChIInChI=1S/C33H40F3N3/c1-22(21-39-18-16-28(17-19-39)37-27-12-10-26(34)11-13-27)8-14-29-23(2)30-20-25(33(35)36)9-15-31(30)38-32(29)24-6-4-3-5-7-24/h3-7,9-13,15,20,22-23,28-29,32-33,37-38H,8,14,16-19,21H2,1-2H3/t22?,23?,29?,32-/m0/s1
InChIKeyZSBBFRJUBGJMCR-OEEHIFAMSA-N
MW535.70 g/mol
LogP8.64
Rot. Bonds9

About 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine

1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine (PubChem CID 143069963) has the molecular formula C33H40F3N3 and a molecular weight of 535.70 g/mol. Its IUPAC name is 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine
PubChem CID143069963
Molecular FormulaC33H40F3N3
Molecular Weight535.70 g/mol
Exact Mass535.32
IUPAC Name1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine
SMILESCC(CCC1C(C)c2cc(C(F)F)ccc2N[C@H]1c1ccccc1)CN1CCC(Nc2ccc(F)cc2)CC1
InChIInChI=1S/C33H40F3N3/c1-22(21-39-18-16-28(17-19-39)37-27-12-10-26(34)11-13-27)8-14-29-23(2)30-20-25(33(35)36)9-15-31(30)38-32(29)24-6-4-3-5-7-24/h3-7,9-13,15,20,22-23,28-29,32-33,37-38H,8,14,16-19,21H2,1-2H3/t22?,23?,29?,32-/m0/s1
InChIKeyZSBBFRJUBGJMCR-OEEHIFAMSA-N
XLogP8.64
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
4-(2-fluorophenyl)-3a,4,5,11c-tetrahydro-3H-benzo[f]cyclopenta[c]quinoline
CID 3946411
(2-Benzhydryl-1-aza-bicyclo[2.2.2]oct-3-yl)-(2-methylamino-benzyl)-amine
CID 44321046
1-[(2S,4R)-4-anilino-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719856
5-(4-Biphenyl-3-ylmethyl-piperazin-1-yl)-1,2,3,4-tetrahydro-quinoline
CID 44315383
N-[2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]ethyl]-2,4,6-trimethylaniline
CID 46837258
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline
CID 46839311
1-[(2S,4R)-4-anilino-2-methyl-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719858
1-[(2S,4R)-4-anilino-2-methyl-6-[3-(piperidin-1-ylmethyl)phenyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719862
8-propyl-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 134148291
Difluanazine
CID 21693
2H-Quinolizine-1-methanamine, octahydro-N-(5,6,7,8-tetrahydro-4-((3-(trifluoromethyl)phenyl)azo)-1-naphthalenyl)-, (1R-trans)-
CID 457556

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine?
The IUPAC name of 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine (CID 143069963) is 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine.
What is the SMILES notation for 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine?
The canonical SMILES for 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine is CC(CCC1C(C)c2cc(C(F)F)ccc2N[C@H]1c1ccccc1)CN1CCC(Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine?
The InChIKey is ZSBBFRJUBGJMCR-OEEHIFAMSA-N. The full InChI is InChI=1S/C33H40F3N3/c1-22(21-39-18-16-28(17-19-39)37-27-12-10-26(34)11-13-27)8-14-29-23(2)30-20-25(33(35)36)9-15-31(30)38-32(29)24-6-4-3-5-7-24/h3-7,9-13,15,20,22-23,28-29,32-33,37-38H,8,14,16-19,21H2,1-2H3/t22?,23?,29?,32-/m0/s1.
What are the key properties of 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine?
1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine has a molecular weight of 535.70 g/mol, XLogP of 8.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-6-(difluoromethyl)-4-methyl-2-phenyl-1,2,3,4-tetrahydroquinolin-3-yl]-2-methylbutyl]-N-(4-fluorophenyl)piperidin-4-amine is sourced from PubChem (CID 143069963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).