N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine

About N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine

N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine (PubChem CID 164929767) has the molecular formula C33H35F4N5O and a molecular weight of 593.67 g/mol. Its IUPAC name is N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine.

Molecular Properties

Compound Name	N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine
PubChem CID	164929767
Molecular Formula	C33H35F4N5O
Molecular Weight	593.67 g/mol
Exact Mass	593.28
IUPAC Name	N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine
SMILES	CNC1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1
InChI	InChI=1S/C33H35F4N5O/c1-38-25-10-7-16-41(21-25)29-15-13-24(20-39-29)31(27(19-33(35,36)37)22-8-3-2-4-9-22)23-12-14-28-26(18-23)32(34)40-42(28)30-11-5-6-17-43-30/h2-4,8-9,12-15,18,20,25,30,38H,5-7,10-11,16-17,19,21H2,1H3/b31-27-
InChIKey	LOROSQPSUQDVIU-QVTSOHHYSA-N
XLogP	7.37
TPSA	55.21 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'stilbene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine?

The IUPAC name of N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine (CID 164929767) is N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine.

What is the SMILES notation for N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine?

The canonical SMILES for N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine is CNC1CCCN(c2ccc(/C(=C(/CC(F)(F)F)c3ccccc3)c3ccc4c(c3)c(F)nn4C3CCCCO3)cn2)C1.

What is the InChIKey of N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine?

The InChIKey is LOROSQPSUQDVIU-QVTSOHHYSA-N. The full InChI is InChI=1S/C33H35F4N5O/c1-38-25-10-7-16-41(21-25)29-15-13-24(20-39-29)31(27(19-33(35,36)37)22-8-3-2-4-9-22)23-12-14-28-26(18-23)32(34)40-42(28)30-11-5-6-17-43-30/h2-4,8-9,12-15,18,20,25,30,38H,5-7,10-11,16-17,19,21H2,1H3/b31-27-.

What are the key properties of N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine?

N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine has a molecular weight of 593.67 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-1-[5-[(Z)-4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]-2-pyridinyl]piperidin-3-amine is sourced from PubChem (CID 164929767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).