[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

C27H30ClF3N4O — CID 59631846

IUPAC[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H30ClF3N4O/c28-22-8-2-3-9-23(22)33-24(17-25(32)27(29,30)31)19-10-12-20(13-11-19)26(36)35-16-6-7-21(35)18-34-14-4-1-5-15-34/h2-3,8-13,17,21H,1,4-7,14-16,18,32H2/b25-17-,33-24+
InChIKeyOFJGEBFFFWRKML-NFISXOGHSA-N
MW519.01 g/mol
LogP5.96
Rot. Bonds6

About [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone

[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 59631846) has the molecular formula C27H30ClF3N4O and a molecular weight of 519.01 g/mol. Its IUPAC name is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID59631846
Molecular FormulaC27H30ClF3N4O
Molecular Weight519.01 g/mol
Exact Mass518.21
IUPAC Name[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
SMILESN/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1)C(F)(F)F
InChIInChI=1S/C27H30ClF3N4O/c28-22-8-2-3-9-23(22)33-24(17-25(32)27(29,30)31)19-10-12-20(13-11-19)26(36)35-16-6-7-21(35)18-34-14-4-1-5-15-34/h2-3,8-13,17,21H,1,4-7,14-16,18,32H2/b25-17-,33-24+
InChIKeyOFJGEBFFFWRKML-NFISXOGHSA-N
XLogP5.96
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.01
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone (CID 59631846) is [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is N/C(=C\C(=N/c1ccccc1Cl)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1)C(F)(F)F.
What is the InChIKey of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is OFJGEBFFFWRKML-NFISXOGHSA-N. The full InChI is InChI=1S/C27H30ClF3N4O/c28-22-8-2-3-9-23(22)33-24(17-25(32)27(29,30)31)19-10-12-20(13-11-19)26(36)35-16-6-7-21(35)18-34-14-4-1-5-15-34/h2-3,8-13,17,21H,1,4-7,14-16,18,32H2/b25-17-,33-24+.
What are the key properties of [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone?
[4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 519.01 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[C-[(Z)-2-amino-3,3,3-trifluoroprop-1-enyl]-N-(2-chlorophenyl)carbonimidoyl]phenyl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 59631846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).