N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide

C35H42F3N3O4S — CID 58841390

IUPACN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCCC2NC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N3O4S/c1-34(2,3)39-21-25-15-16-31-26(17-25)11-7-14-32(31)40-33(42)20-28-19-29(45-23-24-9-5-4-6-10-24)22-41(28)46(43,44)30-13-8-12-27(18-30)35(36,37)38/h4-6,8-10,12-13,15-18,28-29,32,39H,7,11,14,19-23H2,1-3H3,(H,40,42)/t28-,29+,32?/m0/s1
InChIKeyAYUPITAYCMELDN-QSVHXPHUSA-N
MW657.80 g/mol
LogP6.53
Rot. Bonds10

About N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide

N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide (PubChem CID 58841390) has the molecular formula C35H42F3N3O4S and a molecular weight of 657.80 g/mol. Its IUPAC name is N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
PubChem CID58841390
Molecular FormulaC35H42F3N3O4S
Molecular Weight657.80 g/mol
Exact Mass657.28
IUPAC NameN-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide
SMILESCC(C)(C)NCc1ccc2c(c1)CCCC2NC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C35H42F3N3O4S/c1-34(2,3)39-21-25-15-16-31-26(17-25)11-7-14-32(31)40-33(42)20-28-19-29(45-23-24-9-5-4-6-10-24)22-41(28)46(43,44)30-13-8-12-27(18-30)35(36,37)38/h4-6,8-10,12-13,15-18,28-29,32,39H,7,11,14,19-23H2,1-3H3,(H,40,42)/t28-,29+,32?/m0/s1
InChIKeyAYUPITAYCMELDN-QSVHXPHUSA-N
XLogP6.53
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.80
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide with MolForge

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Related Compounds

N-[6-[(2-methylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448541
(3S)-N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-4-[3-(trifluoromethyl)phenyl]sulfonylbutanamide
CID 11664296
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-(3-cyanophenyl)sulfonylpiperidin-2-yl]acetamide
CID 58841338
(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
N-[(1R)-6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methylphenyl)sulfonylpiperidin-2-yl]acetamide
CID 11627644
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(4-methoxyphenyl)sulfonylpiperidin-2-yl]acetamide
CID 18448623
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-(3,4-dichlorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 18448522
(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
N-[6-(1-piperidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
CID 18448531
2-[1-(4-butoxyphenyl)sulfonylpiperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 18448571
(3R)-N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 59792193
2-[1-(1-benzothiophen-3-ylsulfonyl)piperidin-2-yl]-N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 18448519

Frequently Asked Questions

What is the IUPAC name of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The IUPAC name of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide (CID 58841390) is N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide.
What is the SMILES notation for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The canonical SMILES for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide is CC(C)(C)NCc1ccc2c(c1)CCCC2NC(=O)C[C@@H]1C[C@@H](OCc2ccccc2)CN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
The InChIKey is AYUPITAYCMELDN-QSVHXPHUSA-N. The full InChI is InChI=1S/C35H42F3N3O4S/c1-34(2,3)39-21-25-15-16-31-26(17-25)11-7-14-32(31)40-33(42)20-28-19-29(45-23-24-9-5-4-6-10-24)22-41(28)46(43,44)30-13-8-12-27(18-30)35(36,37)38/h4-6,8-10,12-13,15-18,28-29,32,39H,7,11,14,19-23H2,1-3H3,(H,40,42)/t28-,29+,32?/m0/s1.
What are the key properties of N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide?
N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide has a molecular weight of 657.80 g/mol, XLogP of 6.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(tert-butylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S,4R)-4-phenylmethoxy-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-2-yl]acetamide is sourced from PubChem (CID 58841390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).