1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide

C34H44ClF3N4O3 — CID 10233235

IUPAC1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(CCCC(F)(F)F)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCc3ccccc3C2N)CC1
InChIInChI=1S/C34H44ClF3N4O3/c1-32(2,3)41-31(45)33(15-6-16-34(36,37)38)17-19-42(20-18-33)30(44)27(21-22-9-12-24(35)13-10-22)40-29(43)26-14-11-23-7-4-5-8-25(23)28(26)39/h4-5,7-10,12-13,26-28H,6,11,14-21,39H2,1-3H3,(H,40,43)(H,41,45)/t26?,27-,28?/m1/s1
InChIKeyXGPYXBUXHXORDC-QBYNGQAISA-N
MW649.20 g/mol
LogP5.89
Rot. Bonds9

About 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide

1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide (PubChem CID 10233235) has the molecular formula C34H44ClF3N4O3 and a molecular weight of 649.20 g/mol. Its IUPAC name is 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
PubChem CID10233235
Molecular FormulaC34H44ClF3N4O3
Molecular Weight649.20 g/mol
Exact Mass648.31
IUPAC Name1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1(CCCC(F)(F)F)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCc3ccccc3C2N)CC1
InChIInChI=1S/C34H44ClF3N4O3/c1-32(2,3)41-31(45)33(15-6-16-34(36,37)38)17-19-42(20-18-33)30(44)27(21-22-9-12-24(35)13-10-22)40-29(43)26-14-11-23-7-4-5-8-25(23)28(26)39/h4-5,7-10,12-13,26-28H,6,11,14-21,39H2,1-3H3,(H,40,43)(H,41,45)/t26?,27-,28?/m1/s1
InChIKeyXGPYXBUXHXORDC-QBYNGQAISA-N
XLogP5.89
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.20
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2R)-1-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 10283208
1-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 142117226
1-amino-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]piperidin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 10211481
N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[[1-(dimethylamino)-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 10146152
N-tert-butyl-1-[3-(4-chlorophenyl)-2-[[2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetyl]amino]propanoyl]-4-(oxan-4-yl)piperidine-4-carboxamide
CID 22949106
(2R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-methylpiperazine-2-carboxamide
CID 10120800
tert-butyl 3-[[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22266215
N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4,5-bis(ethenyl)-1,2,3,6-tetrahydropyridine-2-carboxamide;ethane
CID 142031635
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CID 59871942
N-[(2R)-1-(4-acetamido-4-cyclohexylpiperidin-1-yl)-3-(4-chlorophenyl)-1-oxopropan-2-yl]-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)acetamide
CID 142031665
(1S,4R,6R)-N-[(2R)-1-[4-(tert-butylcarbamoyl)-4-cyclohexylpiperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]-2-azabicyclo[2.2.2]octane-6-carboxamide
CID 71452720
(2R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[1-(diethylamino)-3-methyl-1-oxobutan-2-yl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 142156628

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide (CID 10233235) is 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide is CC(C)(C)NC(=O)C1(CCCC(F)(F)F)CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2CCc3ccccc3C2N)CC1.
What is the InChIKey of 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide?
The InChIKey is XGPYXBUXHXORDC-QBYNGQAISA-N. The full InChI is InChI=1S/C34H44ClF3N4O3/c1-32(2,3)41-31(45)33(15-6-16-34(36,37)38)17-19-42(20-18-33)30(44)27(21-22-9-12-24(35)13-10-22)40-29(43)26-14-11-23-7-4-5-8-25(23)28(26)39/h4-5,7-10,12-13,26-28H,6,11,14-21,39H2,1-3H3,(H,40,43)(H,41,45)/t26?,27-,28?/m1/s1.
What are the key properties of 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide?
1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide has a molecular weight of 649.20 g/mol, XLogP of 5.89, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[(1-amino-1,2,3,4-tetrahydronaphthalene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoyl]-N-tert-butyl-4-(4,4,4-trifluorobutyl)piperidine-4-carboxamide is sourced from PubChem (CID 10233235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).