2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

C38H45Cl2N5O5 — CID 90853143

IUPAC2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCC[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C38H45Cl2N5O5/c1-5-38(28-8-12-30(40)13-9-28)35(27-6-10-29(39)11-7-27)45(36(41-38)32-15-14-31(48-4)24-33(32)50-26(2)3)37(47)44-18-16-42(17-19-44)25-34(46)43-20-22-49-23-21-43/h6-15,24,26,35H,5,16-23,25H2,1-4H3/t35-,38-/m0/s1
InChIKeyTXMMAYHNNMBCRO-LFGICVIVSA-N
MW722.71 g/mol
LogP6.49
Rot. Bonds9

About 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone

2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (PubChem CID 90853143) has the molecular formula C38H45Cl2N5O5 and a molecular weight of 722.71 g/mol. Its IUPAC name is 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID90853143
Molecular FormulaC38H45Cl2N5O5
Molecular Weight722.71 g/mol
Exact Mass721.28
IUPAC Name2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESCC[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C38H45Cl2N5O5/c1-5-38(28-8-12-30(40)13-9-28)35(27-6-10-29(39)11-7-27)45(36(41-38)32-15-14-31(48-4)24-33(32)50-26(2)3)37(47)44-18-16-42(17-19-44)25-34(46)43-20-22-49-23-21-43/h6-15,24,26,35H,5,16-23,25H2,1-4H3/t35-,38-/m0/s1
InChIKeyTXMMAYHNNMBCRO-LFGICVIVSA-N
XLogP6.49
TPSA87.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.71
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone (CID 90853143) is 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is CC[C@@]1(c2ccc(Cl)cc2)N=C(c2ccc(OC)cc2OC(C)C)N(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is TXMMAYHNNMBCRO-LFGICVIVSA-N. The full InChI is InChI=1S/C38H45Cl2N5O5/c1-5-38(28-8-12-30(40)13-9-28)35(27-6-10-29(39)11-7-27)45(36(41-38)32-15-14-31(48-4)24-33(32)50-26(2)3)37(47)44-18-16-42(17-19-44)25-34(46)43-20-22-49-23-21-43/h6-15,24,26,35H,5,16-23,25H2,1-4H3/t35-,38-/m0/s1.
What are the key properties of 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone?
2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 722.71 g/mol, XLogP of 6.49, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4S,5S)-4,5-bis(4-chlorophenyl)-5-ethyl-2-(4-methoxy-2-propan-2-yloxyphenyl)-4H-imidazole-3-carbonyl]piperazin-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 90853143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).