(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C29H32F3N3O3S — CID 59792168

IUPAC(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESNCCCc1ccc2c(c1)CCCC2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H32F3N3O3S/c30-29(31,32)23-11-5-12-24(18-23)39(37,38)35-27(21-8-2-1-3-9-21)19-28(36)34-26-13-4-10-22-17-20(7-6-16-33)14-15-25(22)26/h1-3,5,8-9,11-12,14-15,17-18,26-27,35H,4,6-7,10,13,16,19,33H2,(H,34,36)/t26?,27-/m1/s1
InChIKeyXPCZJBGDNDVNQC-SSYAZFEXSA-N
MW559.65 g/mol
LogP5.20
Rot. Bonds10

About (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792168) has the molecular formula C29H32F3N3O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

Compound Name(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
PubChem CID59792168
Molecular FormulaC29H32F3N3O3S
Molecular Weight559.65 g/mol
Exact Mass559.21
IUPAC Name(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
SMILESNCCCc1ccc2c(c1)CCCC2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
InChIInChI=1S/C29H32F3N3O3S/c30-29(31,32)23-11-5-12-24(18-23)39(37,38)35-27(21-8-2-1-3-9-21)19-28(36)34-26-13-4-10-22-17-20(7-6-16-33)14-15-25(22)26/h1-3,5,8-9,11-12,14-15,17-18,26-27,35H,4,6-7,10,13,16,19,33H2,(H,34,36)/t26?,27-/m1/s1
InChIKeyXPCZJBGDNDVNQC-SSYAZFEXSA-N
XLogP5.20
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(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)-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)-3-phenyl-N-[(1R)-6-(3-piperidin-1-ylprop-1-en-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11331054
(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
3-(4-fluorophenyl)-N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 11444842
(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
methyl (2R)-2-methyl-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidin-1-ium-1-carboxylate
CID 91130155
4-fluoro-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]butanamide
CID 69349407
methyl (2S)-1-[2-[(5R)-5-[[(3R)-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]prop-2-enyl]pyrrolidine-2-carboxylate
CID 59792324

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The IUPAC name of (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792168) is (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.
What is the SMILES notation for (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The canonical SMILES for (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is NCCCc1ccc2c(c1)CCCC2NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1.
What is the InChIKey of (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
The InChIKey is XPCZJBGDNDVNQC-SSYAZFEXSA-N. The full InChI is InChI=1S/C29H32F3N3O3S/c30-29(31,32)23-11-5-12-24(18-23)39(37,38)35-27(21-8-2-1-3-9-21)19-28(36)34-26-13-4-10-22-17-20(7-6-16-33)14-15-25(22)26/h1-3,5,8-9,11-12,14-15,17-18,26-27,35H,4,6-7,10,13,16,19,33H2,(H,34,36)/t26?,27-/m1/s1.
What are the key properties of (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?
(3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 559.65 g/mol, XLogP of 5.20, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[6-(3-aminopropyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).