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

C30H26F2N10O2 — CID 156640480

IUPAC[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1cn(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1
InChIInChI=1S/C30H26F2N10O2/c1-19-17-41(18-34-19)22-7-8-25-23(16-22)35-28(44-25)21-9-10-33-24(15-21)29(43)40-13-11-39(12-14-40)26(20-5-3-2-4-6-20)27-36-38-42(37-27)30(31)32/h2-10,15-18,26,30H,11-14H2,1H3
InChIKeyCURHIKCHWJOQAB-UHFFFAOYSA-N
MW596.60 g/mol
LogP4.31
Rot. Bonds7

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

[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (PubChem CID 156640480) 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-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
PubChem CID156640480
Molecular FormulaC30H26F2N10O2
Molecular Weight596.60 g/mol
Exact Mass596.22
IUPAC Name[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone
SMILESCc1cn(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1
InChIInChI=1S/C30H26F2N10O2/c1-19-17-41(18-34-19)22-7-8-25-23(16-22)35-28(44-25)21-9-10-33-24(15-21)29(43)40-13-11-39(12-14-40)26(20-5-3-2-4-6-20)27-36-38-42(37-27)30(31)32/h2-10,15-18,26,30H,11-14H2,1H3
InChIKeyCURHIKCHWJOQAB-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone (CID 156640480) is [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-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-(4-methylimidazol-1-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-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is Cc1cn(-c2ccc3oc(-c4ccnc(C(=O)N5CCN(C(c6ccccc6)c6nnn(C(F)F)n6)CC5)c4)nc3c2)cn1.
What is the InChIKey of [4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
The InChIKey is CURHIKCHWJOQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F2N10O2/c1-19-17-41(18-34-19)22-7-8-25-23(16-22)35-28(44-25)21-9-10-33-24(15-21)29(43)40-13-11-39(12-14-40)26(20-5-3-2-4-6-20)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-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone?
[4-[[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazin-1-yl]-[4-[5-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone has a molecular weight of 596.60 g/mol, XLogP of 4.31, 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-(4-methylimidazol-1-yl)-1,3-benzoxazol-2-yl]-2-pyridinyl]methanone is sourced from PubChem (CID 156640480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).