[5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol

C27H22ClF6N5O — CID 11534383

About [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol

[5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (PubChem CID 11534383) has the molecular formula C27H22ClF6N5O and a molecular weight of 581.95 g/mol. Its IUPAC name is [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.

Molecular Properties

• Compound Name: [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
• PubChem CID: 11534383
• Molecular Formula: C27H22ClF6N5O
• Molecular Weight: 581.95 g/mol
• Exact Mass: 581.14
• IUPAC Name: [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol
• SMILES: C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccc(C(F)(F)F)cc2)[nH]1
• InChI: InChI=1S/C27H22ClF6N5O/c1-14-12-38(25-19(28)8-15(13-40)11-35-25)6-7-39(14)26-36-23(16-2-4-18(5-3-16)27(32,33)34)24(37-26)17-9-20(29)22(31)21(30)10-17/h2-5,8-11,14,40H,6-7,12-13H2,1H3,(H,36,37)/t14-/m1/s1
• InChIKey: XDNXJYNTLHMFAF-CQSZACIVSA-N
• XLogP: 6.44
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.95
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?

The IUPAC name of [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol (CID 11534383) is [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol.

What is the SMILES notation for [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?

The canonical SMILES for [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is C[C@@H]1CN(c2ncc(CO)cc2Cl)CCN1c1nc(-c2cc(F)c(F)c(F)c2)c(-c2ccc(C(F)(F)F)cc2)[nH]1.

What is the InChIKey of [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?

The InChIKey is XDNXJYNTLHMFAF-CQSZACIVSA-N. The full InChI is InChI=1S/C27H22ClF6N5O/c1-14-12-38(25-19(28)8-15(13-40)11-35-25)6-7-39(14)26-36-23(16-2-4-18(5-3-16)27(32,33)34)24(37-26)17-9-20(29)22(31)21(30)10-17/h2-5,8-11,14,40H,6-7,12-13H2,1H3,(H,36,37)/t14-/m1/s1.

What are the key properties of [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol?

[5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol has a molecular weight of 581.95 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5-chloro-6-[(3R)-3-methyl-4-[5-[4-(trifluoromethyl)phenyl]-4-(3,4,5-trifluorophenyl)-1H-imidazol-2-yl]piperazin-1-yl]-3-pyridinyl]methanol is sourced from PubChem (CID 11534383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).