(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate (PubChem CID 144873548) has the molecular formula C23H28ClF3N4O5S and a molecular weight of 565.01 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate.

Molecular Properties

Compound Name	(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate
PubChem CID	144873548
Molecular Formula	C23H28ClF3N4O5S
Molecular Weight	565.01 g/mol
Exact Mass	564.14
IUPAC Name	(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate
SMILES	C=C(O)CC[C@H]1Cc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(CC)nc2Cl)C1
InChI	InChI=1S/C23H28ClF3N4O5S/c1-5-30-13-19(20(24)29-30)37(34,35)31-12-15(7-6-14(2)32)10-16-8-9-17(11-18(16)31)28-21(33)36-22(3,4)23(25,26)27/h8-9,11,13,15,32H,2,5-7,10,12H2,1,3-4H3,(H,28,33)/t15-/m0/s1
InChIKey	JDWUDDNOIKTDAW-HNNXBMFYSA-N
XLogP	5.67
TPSA	113.76 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.01
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate (CID 144873548) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate.

What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate is C=C(O)CC[C@H]1Cc2ccc(NC(=O)OC(C)(C)C(F)(F)F)cc2N(S(=O)(=O)c2cn(CC)nc2Cl)C1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate?

The InChIKey is JDWUDDNOIKTDAW-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H28ClF3N4O5S/c1-5-30-13-19(20(24)29-30)37(34,35)31-12-15(7-6-14(2)32)10-16-8-9-17(11-18(16)31)28-21(33)36-22(3,4)23(25,26)27/h8-9,11,13,15,32H,2,5-7,10,12H2,1,3-4H3,(H,28,33)/t15-/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate?

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate has a molecular weight of 565.01 g/mol, XLogP of 5.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate is sourced from PubChem (CID 144873548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).