[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

C30H26F2N10O2 — CID 156640389

IUPAC[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCn1cncc1-c1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1
InChIInChI=1S/C30H26F2N10O2/c1-39-18-33-17-24(39)20-7-8-25-22(15-20)35-28(44-25)21-9-10-34-23(16-21)29(43)41-13-11-40(12-14-41)26(19-5-3-2-4-6-19)27-36-38-42(37-27)30(31)32/h2-10,15-18,26,30H,11-14H2,1H3
InChIKeyBFQKZLOBBQJGFN-UHFFFAOYSA-N
MW596.60 g/mol
LogP4.22
Rot. Bonds7

About [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone

[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 156640389) has the molecular formula C30H26F2N10O2 and a molecular weight of 596.60 g/mol. Its IUPAC name is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID156640389
Molecular FormulaC30H26F2N10O2
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Name[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCn1cncc1-c1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1
InChIInChI=1S/C30H26F2N10O2/c1-39-18-33-17-24(39)20-7-8-25-22(15-20)35-28(44-25)21-9-10-34-23(16-21)29(43)41-13-11-40(12-14-41)26(19-5-3-2-4-6-19)27-36-38-42(37-27)30(31)32/h2-10,15-18,26,30H,11-14H2,1H3
InChIKeyBFQKZLOBBQJGFN-UHFFFAOYSA-N
XLogP4.22
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.60
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-{4-[(R)-(2-methyl-2H-tetrazol-5-yl)(phenyl)methyl]piperazine-1-carbonyl}pyridin-4-yl)-1,3-benzoxazol-5-yl]acetamide
CID 135302421
1-[4-(1,3-Benzoxazol-2-yl)piperidin-1-yl]-2-[4-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]triazol-1-yl]ethanone
CID 59472771
N-[2-[2-[4-[(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094047
N-[2-[2-[4-[(R)-(4-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156110777
US9580432, Example 43
CID 118519733
US9580432, Example 44
CID 118519882
2-benzyl-N-[(1-methylimidazol-2-yl)methyl]-N-propan-2-yl-1,3-benzoxazole-5-carboxamide
CID 24790720
2-butyl-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 24794271
(2-Butyl-1,3-benzoxazol-5-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 24819575
N-[2-[2-[4-[(2-methyltetrazol-5-yl)-phenyl-methyl]piperazine-1-carbonyl]-4-pyridyl]-1,3-benzoxazol-5-yl]acetamide
CID 139034594
N-[(1-ethyl-1H-imidazol-2-yl)methyl]-2-isopropyl-1,3-benzoxazole-5-carboxamide
CID 24790905
N-[2-[2-[4-[(2-fluorophenyl)-(2-methyltetrazol-5-yl)methyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-5-yl]acetamide
CID 156094050

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 156640389) is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cn1cncc1-c1ccc2oc(-c3ccnc(C(=O)N4CCN(C(c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)nc2c1.
What is the InChIKey of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is BFQKZLOBBQJGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N10O2/c1-39-18-33-17-24(39)20-7-8-25-22(15-20)35-28(44-25)21-9-10-34-23(16-21)29(43)41-13-11-40(12-14-41)26(19-5-3-2-4-6-19)27-36-38-42(37-27)30(31)32/h2-10,15-18,26,30H,11-14H2,1H3.
What are the key properties of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 596.60 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(3-methylimidazol-4-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 156640389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).