1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile

C28H31Cl2F3N4O2 — CID 158974377

About 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile

1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile (PubChem CID 158974377) has the molecular formula C28H31Cl2F3N4O2 and a molecular weight of 583.48 g/mol. Its IUPAC name is 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile.

Molecular Properties

• Compound Name: 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile
• PubChem CID: 158974377
• Molecular Formula: C28H31Cl2F3N4O2
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.18
• IUPAC Name: 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile
• SMILES: CCN1CCN(c2ccc([C@H](N[C@@H](Cc3cc(Cl)c(O)c(Cl)c3)C(=O)CC3(C#N)CC3)C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C28H31Cl2F3N4O2/c1-2-36-9-11-37(12-10-36)20-5-3-19(4-6-20)26(28(31,32)33)35-23(24(38)16-27(17-34)7-8-27)15-18-13-21(29)25(39)22(30)14-18/h3-6,13-14,23,26,35,39H,2,7-12,15-16H2,1H3/t23-,26-/m0/s1
• InChIKey: RPYPSPHTRKONEX-OZXSUGGESA-N
• XLogP: 5.91
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile?

The IUPAC name of 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile (CID 158974377) is 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile.

What is the SMILES notation for 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile?

The canonical SMILES for 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile is CCN1CCN(c2ccc([C@H](N[C@@H](Cc3cc(Cl)c(O)c(Cl)c3)C(=O)CC3(C#N)CC3)C(F)(F)F)cc2)CC1.

What is the InChIKey of 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile?

The InChIKey is RPYPSPHTRKONEX-OZXSUGGESA-N. The full InChI is InChI=1S/C28H31Cl2F3N4O2/c1-2-36-9-11-37(12-10-36)20-5-3-19(4-6-20)26(28(31,32)33)35-23(24(38)16-27(17-34)7-8-27)15-18-13-21(29)25(39)22(30)14-18/h3-6,13-14,23,26,35,39H,2,7-12,15-16H2,1H3/t23-,26-/m0/s1.

What are the key properties of 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile?

1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile has a molecular weight of 583.48 g/mol, XLogP of 5.91, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-(3,5-dichloro-4-hydroxyphenyl)-3-[[(1S)-1-[4-(4-ethylpiperazin-1-yl)phenyl]-2,2,2-trifluoroethyl]amino]-2-oxobutyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 158974377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).