[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane

C30H25ClF6N4O — CID 142823150

IUPAC[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane
SMILESCC.N/C(=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1cccnc1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H19ClF6N4O.C2H6/c29-22-6-2-1-4-20(22)26(40)25-21(5-3-9-38-25)23(36)24(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35;1-2/h1-14,39H,15,36H2;1-2H3/b24-23-;
InChIKeyUGPVGJSIQVDWSL-DCXSSQDFSA-N
MW607.00 g/mol
LogP8.00
Rot. Bonds7

About [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane

[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane (PubChem CID 142823150) has the molecular formula C30H25ClF6N4O and a molecular weight of 607.00 g/mol. Its IUPAC name is [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane.

Molecular Properties

Compound Name[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane
PubChem CID142823150
Molecular FormulaC30H25ClF6N4O
Molecular Weight607.00 g/mol
Exact Mass606.16
IUPAC Name[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane
SMILESCC.N/C(=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1cccnc1C(=O)c1ccccc1Cl
InChIInChI=1S/C28H19ClF6N4O.C2H6/c29-22-6-2-1-4-20(22)26(40)25-21(5-3-9-38-25)23(36)24(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35;1-2/h1-14,39H,15,36H2;1-2H3/b24-23-;
InChIKeyUGPVGJSIQVDWSL-DCXSSQDFSA-N
XLogP8.00
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.00
LogP ≤ 58.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The IUPAC name of [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane (CID 142823150) is [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane.
What is the SMILES notation for [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The canonical SMILES for [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane is CC.N/C(=C(\NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccncc1)c1cccnc1C(=O)c1ccccc1Cl.
What is the InChIKey of [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane?
The InChIKey is UGPVGJSIQVDWSL-DCXSSQDFSA-N. The full InChI is InChI=1S/C28H19ClF6N4O.C2H6/c29-22-6-2-1-4-20(22)26(40)25-21(5-3-9-38-25)23(36)24(17-7-10-37-11-8-17)39-15-16-12-18(27(30,31)32)14-19(13-16)28(33,34)35;1-2/h1-14,39H,15,36H2;1-2H3/b24-23-;.
What are the key properties of [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane?
[3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane has a molecular weight of 607.00 g/mol, XLogP of 8.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-1-amino-2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-pyridin-4-ylethenyl]-2-pyridinyl]-(2-chlorophenyl)methanone;ethane is sourced from PubChem (CID 142823150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).