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Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate

C32H36F3N5O3S — CID 156527538

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate
SMILESC[C@@H](Nc1nnc(C(F)(F)F)c2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C32H36F3N5O3S/c1-20(26-12-13-27(44-26)23-9-7-6-8-21(23)19-39(5)30(41)43-31(2,3)4)36-29-25-18-22(40-14-16-42-17-15-40)10-11-24(25)28(37-38-29)32(33,34)35/h6-13,18,20H,14-17,19H2,1-5H3,(H,36,38)/t20-/m1/s1
InChIKeyNFTXCHPDZKLSNL-HXUWFJFHSA-N
MW627.73 g/mol
LogP7.75
Rot. Bonds7

About Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate

Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate (PubChem CID 156527538) has the molecular formula C32H36F3N5O3S and a molecular weight of 627.73 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound NameTert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate
PubChem CID156527538
Molecular FormulaC32H36F3N5O3S
Molecular Weight627.73 g/mol
Exact Mass627.25
IUPAC Nametert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate
SMILESC[C@@H](Nc1nnc(C(F)(F)F)c2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1
InChIInChI=1S/C32H36F3N5O3S/c1-20(26-12-13-27(44-26)23-9-7-6-8-21(23)19-39(5)30(41)43-31(2,3)4)36-29-25-18-22(40-14-16-42-17-15-40)10-11-24(25)28(37-38-29)32(33,34)35/h6-13,18,20H,14-17,19H2,1-5H3,(H,36,38)/t20-/m1/s1
InChIKeyNFTXCHPDZKLSNL-HXUWFJFHSA-N
XLogP7.75
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate?
The IUPAC name of Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate (CID 156527538) is tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate is C[C@@H](Nc1nnc(C(F)(F)F)c2ccc(N3CCOCC3)cc12)c1ccc(-c2ccccc2CN(C)C(=O)OC(C)(C)C)s1.
What is the InChIKey of Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate?
The InChIKey is NFTXCHPDZKLSNL-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H36F3N5O3S/c1-20(26-12-13-27(44-26)23-9-7-6-8-21(23)19-39(5)30(41)43-31(2,3)4)36-29-25-18-22(40-14-16-42-17-15-40)10-11-24(25)28(37-38-29)32(33,34)35/h6-13,18,20H,14-17,19H2,1-5H3,(H,36,38)/t20-/m1/s1.
What are the key properties of Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate?
Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate has a molecular weight of 627.73 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl N-methyl-N-[[2-[5-[(1R)-1-[[7-morpholin-4-yl-4-(trifluoromethyl)phthalazin-1-yl]amino]ethyl]thiophen-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 156527538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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