3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C31H35F4N3O3S — CID 11444842

IUPAC3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)CNCc1ccc2c(c1)CCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C31H35F4N3O3S/c1-20(2)18-36-19-21-9-14-27-23(15-21)5-3-8-28(27)37-30(39)17-29(22-10-12-25(32)13-11-22)38-42(40,41)26-7-4-6-24(16-26)31(33,34)35/h4,6-7,9-16,20,28-29,36,38H,3,5,8,17-19H2,1-2H3,(H,37,39)
InChIKeyWOPRXCRURFOUJZ-UHFFFAOYSA-N
MW605.70 g/mol
LogP6.19
Rot. Bonds11

About 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 11444842) has the molecular formula C31H35F4N3O3S and a molecular weight of 605.70 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID11444842
Molecular FormulaC31H35F4N3O3S
Molecular Weight605.70 g/mol
Exact Mass605.23
IUPAC Name3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESCC(C)CNCc1ccc2c(c1)CCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1
InChIInChI=1S/C31H35F4N3O3S/c1-20(2)18-36-19-21-9-14-27-23(15-21)5-3-8-28(27)37-30(39)17-29(22-10-12-25(32)13-11-22)38-42(40,41)26-7-4-6-24(16-26)31(33,34)35/h4,6-7,9-16,20,28-29,36,38H,3,5,8,17-19H2,1-2H3,(H,37,39)
InChIKeyWOPRXCRURFOUJZ-UHFFFAOYSA-N
XLogP6.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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)-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
N-[6-(2,5-dihydropyrrol-1-ylmethyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 68932209
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792168
(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)-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
(3R)-3-[(2-amino-2-oxoethyl)-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-[(1R)-6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenylpropanamide
CID 59792172
N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
(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
(3S)-N-[6-[(1R)-1-(cyclopropylamino)ethyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 11548173

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 11444842) is 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(C)CNCc1ccc2c(c1)CCCC2NC(=O)CC(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is WOPRXCRURFOUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F4N3O3S/c1-20(2)18-36-19-21-9-14-27-23(15-21)5-3-8-28(27)37-30(39)17-29(22-10-12-25(32)13-11-22)38-42(40,41)26-7-4-6-24(16-26)31(33,34)35/h4,6-7,9-16,20,28-29,36,38H,3,5,8,17-19H2,1-2H3,(H,37,39).
What are the key properties of 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 605.70 g/mol, XLogP of 6.19, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 11444842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).