4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

C36H45N5O2 — CID 59087902

IUPAC4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1ccc([C@H]2N=C(c3c(C)c(C)c(C)c(C)c3C)N(C(=O)N3CCN(C(=O)N(C)C)CC3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C36H45N5O2/c1-22-10-14-29(15-11-22)32-33(30-16-12-23(2)13-17-30)41(36(43)40-20-18-39(19-21-40)35(42)38(8)9)34(37-32)31-27(6)25(4)24(3)26(5)28(31)7/h10-17,32-33H,18-21H2,1-9H3/t32-,33+/m1/s1
InChIKeyUHCDHAFBTRULFR-SAIUNTKASA-N
MW579.79 g/mol
LogP6.81
Rot. Bonds3

About 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 59087902) has the molecular formula C36H45N5O2 and a molecular weight of 579.79 g/mol. Its IUPAC name is 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID59087902
Molecular FormulaC36H45N5O2
Molecular Weight579.79 g/mol
Exact Mass579.36
IUPAC Name4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1ccc([C@H]2N=C(c3c(C)c(C)c(C)c(C)c3C)N(C(=O)N3CCN(C(=O)N(C)C)CC3)[C@H]2c2ccc(C)cc2)cc1
InChIInChI=1S/C36H45N5O2/c1-22-10-14-29(15-11-22)32-33(30-16-12-23(2)13-17-30)41(36(43)40-20-18-39(19-21-40)35(42)38(8)9)34(37-32)31-27(6)25(4)24(3)26(5)28(31)7/h10-17,32-33H,18-21H2,1-9H3/t32-,33+/m1/s1
InChIKeyUHCDHAFBTRULFR-SAIUNTKASA-N
XLogP6.81
TPSA59.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide (CID 59087902) is 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is Cc1ccc([C@H]2N=C(c3c(C)c(C)c(C)c(C)c3C)N(C(=O)N3CCN(C(=O)N(C)C)CC3)[C@H]2c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is UHCDHAFBTRULFR-SAIUNTKASA-N. The full InChI is InChI=1S/C36H45N5O2/c1-22-10-14-29(15-11-22)32-33(30-16-12-23(2)13-17-30)41(36(43)40-20-18-39(19-21-40)35(42)38(8)9)34(37-32)31-27(6)25(4)24(3)26(5)28(31)7/h10-17,32-33H,18-21H2,1-9H3/t32-,33+/m1/s1.
What are the key properties of 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide?
4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 579.79 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S)-4,5-bis(4-methylphenyl)-2-(2,3,4,5,6-pentamethylphenyl)-4,5-dihydroimidazole-1-carbonyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 59087902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).