methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

C28H22Cl2F2N4O3 — CID 66938725

About methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 66938725) has the molecular formula C28H22Cl2F2N4O3 and a molecular weight of 571.41 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 66938725
• Molecular Formula: C28H22Cl2F2N4O3
• Molecular Weight: 571.41 g/mol
• Exact Mass: 570.10
• IUPAC Name: methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3c(F)ccc(Cl)c3F)[nH]c2Cl)cc1
• InChI: InChI=1S/C28H22Cl2F2N4O3/c1-39-28(38)33-18-9-7-17(8-10-18)25-26(30)36-27(35-25)22(15-16-5-3-2-4-6-16)34-23(37)14-11-19-21(31)13-12-20(29)24(19)32/h2-14,22H,15H2,1H3,(H,33,38)(H,34,37)(H,35,36)/t22-/m0/s1
• InChIKey: GTTNBYWVSAOOOT-QFIPXVFZSA-N
• XLogP: 6.95
• TPSA: 96.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.41
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 66938725) is methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc([C@H](Cc3ccccc3)NC(=O)C=Cc3c(F)ccc(Cl)c3F)[nH]c2Cl)cc1.

What is the InChIKey of methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is GTTNBYWVSAOOOT-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H22Cl2F2N4O3/c1-39-28(38)33-18-9-7-17(8-10-18)25-26(30)36-27(35-25)22(15-16-5-3-2-4-6-16)34-23(37)14-11-19-21(31)13-12-20(29)24(19)32/h2-14,22H,15H2,1H3,(H,33,38)(H,34,37)(H,35,36)/t22-/m0/s1.

What are the key properties of methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 571.41 g/mol, XLogP of 6.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-chloro-2-[(1S)-1-[3-(3-chloro-2,6-difluorophenyl)prop-2-enoylamino]-2-phenylethyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 66938725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).