propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate

C24H28F6N2O4S — CID 89146427

IUPACpropan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate
SMILESCCCC(c1ccccc1NC(=O)OC(C)C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H28F6N2O4S/c1-5-8-21(19-9-6-7-10-20(19)31-22(33)36-15(2)3)32(37(4,34)35)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h6-7,9-13,15,21H,5,8,14H2,1-4H3,(H,31,33)
InChIKeyNJZMFLODHMZWJI-UHFFFAOYSA-N
MW554.55 g/mol
LogP6.98
Rot. Bonds9

About propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate

propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate (PubChem CID 89146427) has the molecular formula C24H28F6N2O4S and a molecular weight of 554.55 g/mol. Its IUPAC name is propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate
PubChem CID89146427
Molecular FormulaC24H28F6N2O4S
Molecular Weight554.55 g/mol
Exact Mass554.17
IUPAC Namepropan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate
SMILESCCCC(c1ccccc1NC(=O)OC(C)C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O
InChIInChI=1S/C24H28F6N2O4S/c1-5-8-21(19-9-6-7-10-20(19)31-22(33)36-15(2)3)32(37(4,34)35)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h6-7,9-13,15,21H,5,8,14H2,1-4H3,(H,31,33)
InChIKeyNJZMFLODHMZWJI-UHFFFAOYSA-N
XLogP6.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.55
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-2-[(3-methylphenyl)methyl]-1,1-dioxo-3H-1,2-thiazol-3-yl]methyl N-phenylcarbamate
CID 51360540
tert-butyl N-[4-[[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]sulfonylamino]phenyl]carbamate
CID 155560539
2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethyl N-[4-[[4-[2-[ethyl(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)amino]ethoxycarbonylamino]phenyl]methyl]phenyl]carbamate
CID 139596348
tert-butyl N-[(R)-phenyl-[2-(trifluoromethylsulfonylamino)phenyl]methyl]carbamate
CID 162417170
ethyl N-[4-[(3,4-difluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10381319
Propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-7-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 11376878
Propan-2-yl 5-[[3,5-bis(trifluoromethyl)phenyl]methyl-methoxycarbonylamino]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 11410016
ethyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11523476
2-methoxyethyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11552998
propyl N-[2,6-dimethyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11567077
ethyl N-[2-methyl-4-[[4-(trifluoromethyl)anilino]methyl]phenyl]carbamate
CID 11725546
propan-2-yl 4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 53632896

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate (CID 89146427) is propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate is CCCC(c1ccccc1NC(=O)OC(C)C)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(C)(=O)=O.
What is the InChIKey of propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate?
The InChIKey is NJZMFLODHMZWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F6N2O4S/c1-5-8-21(19-9-6-7-10-20(19)31-22(33)36-15(2)3)32(37(4,34)35)14-16-11-17(23(25,26)27)13-18(12-16)24(28,29)30/h6-7,9-13,15,21H,5,8,14H2,1-4H3,(H,31,33).
What are the key properties of propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate?
propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate has a molecular weight of 554.55 g/mol, XLogP of 6.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[1-[[3,5-bis(trifluoromethyl)phenyl]methyl-methylsulfonylamino]butyl]phenyl]carbamate is sourced from PubChem (CID 89146427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).