ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate

C29H31Cl2F5N4O4 — CID 147817824

About ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate

ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate (PubChem CID 147817824) has the molecular formula C29H31Cl2F5N4O4 and a molecular weight of 665.49 g/mol. Its IUPAC name is ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate
• PubChem CID: 147817824
• Molecular Formula: C29H31Cl2F5N4O4
• Molecular Weight: 665.49 g/mol
• Exact Mass: 664.16
• IUPAC Name: ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(C)(/N=C(/C(=CN)C(=O)N(Cc2cc(F)cc(F)c2)CC(O)c2c(Cl)cncc2Cl)C(F)(F)F)CC1
• InChI: InChI=1S/C29H31Cl2F5N4O4/c1-3-44-27(43)17-4-6-28(2,7-5-17)39-25(29(34,35)36)20(11-37)26(42)40(14-16-8-18(32)10-19(33)9-16)15-23(41)24-21(30)12-38-13-22(24)31/h8-13,17,23,41H,3-7,14-15,37H2,1-2H3/b20-11?,39-25-
• InChIKey: WNZQKWWUJPISMR-LBMODDFMSA-N
• XLogP: 6.09
• TPSA: 118.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.49
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate (CID 147817824) is ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate is CCOC(=O)C1CCC(C)(/N=C(/C(=CN)C(=O)N(Cc2cc(F)cc(F)c2)CC(O)c2c(Cl)cncc2Cl)C(F)(F)F)CC1.

What is the InChIKey of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate?

The InChIKey is WNZQKWWUJPISMR-LBMODDFMSA-N. The full InChI is InChI=1S/C29H31Cl2F5N4O4/c1-3-44-27(43)17-4-6-28(2,7-5-17)39-25(29(34,35)36)20(11-37)26(42)40(14-16-8-18(32)10-19(33)9-16)15-23(41)24-21(30)12-38-13-22(24)31/h8-13,17,23,41H,3-7,14-15,37H2,1-2H3/b20-11?,39-25-.

What are the key properties of ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate?

ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate has a molecular weight of 665.49 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-amino-3-[[2-(3,5-dichloro-4-pyridinyl)-2-hydroxyethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 147817824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).