molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate

C29H40F4N4O4S — CID 144873152

About molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate

molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate (PubChem CID 144873152) has the molecular formula C29H40F4N4O4S and a molecular weight of 616.72 g/mol. Its IUPAC name is molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate.

Molecular Properties

• Compound Name: molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate
• PubChem CID: 144873152
• Molecular Formula: C29H40F4N4O4S
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.27
• IUPAC Name: molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate
• SMILES: C=C(NC[C@@H]1Cc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2ccc(F)cc2)C1)C1CN(C(C)C)C1.[H][H].[H][H]
• InChI: InChI=1S/C29H36F4N4O4S.2H2/c1-18(2)36-16-22(17-36)19(3)34-14-20-12-21-6-9-24(35-27(38)41-28(4,5)29(31,32)33)13-26(21)37(15-20)42(39,40)25-10-7-23(30)8-11-25;;/h6-11,13,18,20,22,34H,3,12,14-17H2,1-2,4-5H3,(H,35,38);2*1H/t20-;;/m0../s1
• InChIKey: DLZNJQRDCYQDMN-FJSYBICCSA-N
• XLogP: 6.02
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The IUPAC name of molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate (CID 144873152) is molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate.

What is the SMILES notation for molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The canonical SMILES for molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate is C=C(NC[C@@H]1Cc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2ccc(F)cc2)C1)C1CN(C(C)C)C1.[H][H].[H][H].

What is the InChIKey of molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The InChIKey is DLZNJQRDCYQDMN-FJSYBICCSA-N. The full InChI is InChI=1S/C29H36F4N4O4S.2H2/c1-18(2)36-16-22(17-36)19(3)34-14-20-12-21-6-9-24(35-27(38)41-28(4,5)29(31,32)33)13-26(21)37(15-20)42(39,40)25-10-7-23(30)8-11-25;;/h6-11,13,18,20,22,34H,3,12,14-17H2,1-2,4-5H3,(H,35,38);2*1H/t20-;;/m0../s1.

What are the key properties of molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate?

molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate has a molecular weight of 616.72 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate is sourced from PubChem (CID 144873152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).