[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate

About [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate

[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate (PubChem CID 162430579) has the molecular formula C31H35F4N3O2S and a molecular weight of 589.70 g/mol. Its IUPAC name is [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate.

Molecular Properties

Compound Name	[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate
PubChem CID	162430579
Molecular Formula	C31H35F4N3O2S
Molecular Weight	589.70 g/mol
Exact Mass	589.24
IUPAC Name	[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate
SMILES	C/C=C\C(OC(=O)Nc1ccccc1)(C(F)(F)F)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1
InChI	InChI=1S/C31H35F4N3O2S/c1-5-16-30(31(33,34)35,40-27(39)37-24-9-7-6-8-10-24)29(17-15-25-13-14-26(32)41-25)18-19-38(21-29)28(3,4)23-12-11-22(2)36-20-23/h5-14,16,20H,15,17-19,21H2,1-4H3,(H,37,39)/b16-5-
InChIKey	SFAXSDNXFJKURO-BNCCVWRVSA-N
XLogP	8.28
TPSA	54.46 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate?

The IUPAC name of [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate (CID 162430579) is [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate.

What is the SMILES notation for [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate?

The canonical SMILES for [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate is C/C=C\C(OC(=O)Nc1ccccc1)(C(F)(F)F)C1(CCc2ccc(F)s2)CCN(C(C)(C)c2ccc(C)nc2)C1.

What is the InChIKey of [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate?

The InChIKey is SFAXSDNXFJKURO-BNCCVWRVSA-N. The full InChI is InChI=1S/C31H35F4N3O2S/c1-5-16-30(31(33,34)35,40-27(39)37-24-9-7-6-8-10-24)29(17-15-25-13-14-26(32)41-25)18-19-38(21-29)28(3,4)23-12-11-22(2)36-20-23/h5-14,16,20H,15,17-19,21H2,1-4H3,(H,37,39)/b16-5-.

What are the key properties of [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate?

[(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate has a molecular weight of 589.70 g/mol, XLogP of 8.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-1,1,1-trifluoro-2-[3-[2-(5-fluorothiophen-2-yl)ethyl]-1-[2-(6-methyl-3-pyridinyl)propan-2-yl]pyrrolidin-3-yl]pent-3-en-2-yl] N-phenylcarbamate is sourced from PubChem (CID 162430579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).