5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol

C27H28ClF3N4O — CID 143797705

IUPAC5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol
SMILESC=C(NC(C)C(Cc1ccc(Cl)cc1)c1cncc(C#N)c1)c1ccc(C(F)(F)F)cn1.CC(C)O
InChIInChI=1S/C24H20ClF3N4.C3H8O/c1-15(32-16(2)23-8-5-20(14-31-23)24(26,27)28)22(10-17-3-6-21(25)7-4-17)19-9-18(11-29)12-30-13-19;1-3(2)4/h3-9,12-15,22,32H,2,10H2,1H3;3-4H,1-2H3
InChIKeyDUPQVFABNAUFOY-UHFFFAOYSA-N
MW517.00 g/mol
LogP6.38
Rot. Bonds7

About 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol

5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol (PubChem CID 143797705) has the molecular formula C27H28ClF3N4O and a molecular weight of 517.00 g/mol. Its IUPAC name is 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol.

Molecular Properties

Compound Name5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol
PubChem CID143797705
Molecular FormulaC27H28ClF3N4O
Molecular Weight517.00 g/mol
Exact Mass516.19
IUPAC Name5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol
SMILESC=C(NC(C)C(Cc1ccc(Cl)cc1)c1cncc(C#N)c1)c1ccc(C(F)(F)F)cn1.CC(C)O
InChIInChI=1S/C24H20ClF3N4.C3H8O/c1-15(32-16(2)23-8-5-20(14-31-23)24(26,27)28)22(10-17-3-6-21(25)7-4-17)19-9-18(11-29)12-30-13-19;1-3(2)4/h3-9,12-15,22,32H,2,10H2,1H3;3-4H,1-2H3
InChIKeyDUPQVFABNAUFOY-UHFFFAOYSA-N
XLogP6.38
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.00
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol?
The IUPAC name of 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol (CID 143797705) is 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol.
What is the SMILES notation for 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol?
The canonical SMILES for 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol is C=C(NC(C)C(Cc1ccc(Cl)cc1)c1cncc(C#N)c1)c1ccc(C(F)(F)F)cn1.CC(C)O.
What is the InChIKey of 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol?
The InChIKey is DUPQVFABNAUFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4.C3H8O/c1-15(32-16(2)23-8-5-20(14-31-23)24(26,27)28)22(10-17-3-6-21(25)7-4-17)19-9-18(11-29)12-30-13-19;1-3(2)4/h3-9,12-15,22,32H,2,10H2,1H3;3-4H,1-2H3.
What are the key properties of 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol?
5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol has a molecular weight of 517.00 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-chlorophenyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]ethenylamino]butan-2-yl]pyridine-3-carbonitrile;propan-2-ol is sourced from PubChem (CID 143797705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).