(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane

C35H46FN3O3S — CID 159812099

IUPAC(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
SMILESC.CC(C)c1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H42FN3O3S.CH4/c1-24(2)26-12-16-30(17-13-26)42(40,41)37-33(27-10-14-29(35)15-11-27)22-34(39)36-32-8-6-7-28-21-25(9-18-31(28)32)23-38-19-4-3-5-20-38;/h9-18,21,24,32-33,37H,3-8,19-20,22-23H2,1-2H3,(H,36,39);1H4/t32-,33-;/m1./s1
InChIKeyNLDSZAJRIJBYBG-ZNBLAKOKSA-N
MW607.84 g/mol
LogP7.17
Rot. Bonds10

About (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane

(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane (PubChem CID 159812099) has the molecular formula C35H46FN3O3S and a molecular weight of 607.84 g/mol. Its IUPAC name is (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane.

Molecular Properties

Compound Name(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
PubChem CID159812099
Molecular FormulaC35H46FN3O3S
Molecular Weight607.84 g/mol
Exact Mass607.32
IUPAC Name(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane
SMILESC.CC(C)c1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)c2ccc(F)cc2)cc1
InChIInChI=1S/C34H42FN3O3S.CH4/c1-24(2)26-12-16-30(17-13-26)42(40,41)37-33(27-10-14-29(35)15-11-27)22-34(39)36-32-8-6-7-28-21-25(9-18-31(28)32)23-38-19-4-3-5-20-38;/h9-18,21,24,32-33,37H,3-8,19-20,22-23H2,1-2H3,(H,36,39);1H4/t32-,33-;/m1./s1
InChIKeyNLDSZAJRIJBYBG-ZNBLAKOKSA-N
XLogP7.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.84
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane?
The IUPAC name of (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane (CID 159812099) is (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane.
What is the SMILES notation for (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane?
The canonical SMILES for (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane is C.CC(C)c1ccc(S(=O)(=O)N[C@H](CC(=O)N[C@@H]2CCCc3cc(CN4CCCCC4)ccc32)c2ccc(F)cc2)cc1.
What is the InChIKey of (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane?
The InChIKey is NLDSZAJRIJBYBG-ZNBLAKOKSA-N. The full InChI is InChI=1S/C34H42FN3O3S.CH4/c1-24(2)26-12-16-30(17-13-26)42(40,41)37-33(27-10-14-29(35)15-11-27)22-34(39)36-32-8-6-7-28-21-25(9-18-31(28)32)23-38-19-4-3-5-20-38;/h9-18,21,24,32-33,37H,3-8,19-20,22-23H2,1-2H3,(H,36,39);1H4/t32-,33-;/m1./s1.
What are the key properties of (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane?
(3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane has a molecular weight of 607.84 g/mol, XLogP of 7.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluorophenyl)-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[(4-propan-2-ylphenyl)sulfonylamino]propanamide;methane is sourced from PubChem (CID 159812099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).