(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C31H37F3N4O4S — CID 59792149

IUPAC(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCOc1ccc([C@@H](CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H37F3N4O4S/c1-30(2,3)36-18-20-11-13-25-21(15-20)7-5-10-26(25)37-28(39)17-27(22-12-14-29(42-4)35-19-22)38-43(40,41)24-9-6-8-23(16-24)31(32,33)34/h6,8-9,11-16,19,26-27,36,38H,5,7,10,17-18H2,1-4H3,(H,37,39)/t26-,27-/m1/s1
InChIKeyMTPXVBDSJHLOLM-KAYWLYCHSA-N
MW618.72 g/mol
LogP5.60
Rot. Bonds10

About (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792149) has the molecular formula C31H37F3N4O4S and a molecular weight of 618.72 g/mol. Its IUPAC name is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792149
Molecular FormulaC31H37F3N4O4S
Molecular Weight618.72 g/mol
Exact Mass618.25
IUPAC Name(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCOc1ccc([C@@H](CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1
InChIInChI=1S/C31H37F3N4O4S/c1-30(2,3)36-18-20-11-13-25-21(15-20)7-5-10-26(25)37-28(39)17-27(22-12-14-29(42-4)35-19-22)38-43(40,41)24-9-6-8-23(16-24)31(32,33)34/h6,8-9,11-16,19,26-27,36,38H,5,7,10,17-18H2,1-4H3,(H,37,39)/t26-,27-/m1/s1
InChIKeyMTPXVBDSJHLOLM-KAYWLYCHSA-N
XLogP5.60
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide with MolForge

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Related Compounds

(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(3,5-dibromophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792182
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
N-[6-[(cyclobutylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68930782
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68931029
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3S)-N-[(1R)-6-[(1R)-1-(2-methoxyethylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 69344971
(3R)-3-phenyl-N-[(1R)-6-(piperidin-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11284846
(3R)-3-phenyl-N-[(1R)-6-(1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792105
(3R)-N-[(1R)-6-[3-(2,2-dimethylpropylamino)prop-1-en-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792147

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792149) is (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is COc1ccc([C@@H](CC(=O)N[C@@H]2CCCc3cc(CNC(C)(C)C)ccc32)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1.
What is the InChIKey of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is MTPXVBDSJHLOLM-KAYWLYCHSA-N. The full InChI is InChI=1S/C31H37F3N4O4S/c1-30(2,3)36-18-20-11-13-25-21(15-20)7-5-10-26(25)37-28(39)17-27(22-12-14-29(42-4)35-19-22)38-43(40,41)24-9-6-8-23(16-24)31(32,33)34/h6,8-9,11-16,19,26-27,36,38H,5,7,10,17-18H2,1-4H3,(H,37,39)/t26-,27-/m1/s1.
What are the key properties of (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 618.72 g/mol, XLogP of 5.60, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(6-methoxy-3-pyridinyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).