3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide

C28H34Cl2F3N5O — CID 68892418

IUPAC3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESC[C@H]1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C28H34Cl2F3N5O/c1-17-16-38(13-12-35-17)27(37-22-9-4-19(5-10-22)28(31,32)33)36-21-7-2-18(3-8-21)24(15-26(34)39)23-11-6-20(29)14-25(23)30/h2-3,6-8,11,14,17,19,22,24,35H,4-5,9-10,12-13,15-16H2,1H3,(H2,34,39)(H,36,37)/t17-,19?,22?,24?/m0/s1
InChIKeyBKXQLDOTYKDNMQ-CIXGRVSISA-N
MW584.51 g/mol
LogP6.18
Rot. Bonds6

About 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide

3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide (PubChem CID 68892418) has the molecular formula C28H34Cl2F3N5O and a molecular weight of 584.51 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
PubChem CID68892418
Molecular FormulaC28H34Cl2F3N5O
Molecular Weight584.51 g/mol
Exact Mass583.21
IUPAC Name3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide
SMILESC[C@H]1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1
InChIInChI=1S/C28H34Cl2F3N5O/c1-17-16-38(13-12-35-17)27(37-22-9-4-19(5-10-22)28(31,32)33)36-21-7-2-18(3-8-21)24(15-26(34)39)23-11-6-20(29)14-25(23)30/h2-3,6-8,11,14,17,19,22,24,35H,4-5,9-10,12-13,15-16H2,1H3,(H2,34,39)(H,36,37)/t17-,19?,22?,24?/m0/s1
InChIKeyBKXQLDOTYKDNMQ-CIXGRVSISA-N
XLogP6.18
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.51
LogP ≤ 56.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The IUPAC name of 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide (CID 68892418) is 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The canonical SMILES for 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide is C[C@H]1CN(/C(=N\C2CCC(C(F)(F)F)CC2)Nc2ccc(C(CC(N)=O)c3ccc(Cl)cc3Cl)cc2)CCN1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
The InChIKey is BKXQLDOTYKDNMQ-CIXGRVSISA-N. The full InChI is InChI=1S/C28H34Cl2F3N5O/c1-17-16-38(13-12-35-17)27(37-22-9-4-19(5-10-22)28(31,32)33)36-21-7-2-18(3-8-21)24(15-26(34)39)23-11-6-20(29)14-25(23)30/h2-3,6-8,11,14,17,19,22,24,35H,4-5,9-10,12-13,15-16H2,1H3,(H2,34,39)(H,36,37)/t17-,19?,22?,24?/m0/s1.
What are the key properties of 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide?
3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide has a molecular weight of 584.51 g/mol, XLogP of 6.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-3-[4-[[C-[(3S)-3-methylpiperazin-1-yl]-N-[4-(trifluoromethyl)cyclohexyl]carbonimidoyl]amino]phenyl]propanamide is sourced from PubChem (CID 68892418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).