N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide

C28H25F2N9O3 — CID 167408182

IUPACN-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)ccc2o1
InChIInChI=1S/C28H25F2N9O3/c1-17(40)32-28-33-21-15-19(7-8-23(21)42-28)20-9-10-31-22(16-20)26(41)38-13-11-37(12-14-38)24(18-5-3-2-4-6-18)25-34-36-39(35-25)27(29)30/h2-10,15-16,24,27H,11-14H2,1H3,(H,32,33,40)/t24-/m1/s1
InChIKeyDIMYQVAXSIVBOF-XMMPIXPASA-N
MW573.56 g/mol
LogP3.78
Rot. Bonds7

About N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide

N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide (PubChem CID 167408182) has the molecular formula C28H25F2N9O3 and a molecular weight of 573.56 g/mol. Its IUPAC name is N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide
PubChem CID167408182
Molecular FormulaC28H25F2N9O3
Molecular Weight573.56 g/mol
Exact Mass573.20
IUPAC NameN-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2cc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)ccc2o1
InChIInChI=1S/C28H25F2N9O3/c1-17(40)32-28-33-21-15-19(7-8-23(21)42-28)20-9-10-31-22(16-20)26(41)38-13-11-37(12-14-38)24(18-5-3-2-4-6-18)25-34-36-39(35-25)27(29)30/h2-10,15-16,24,27H,11-14H2,1H3,(H,32,33,40)/t24-/m1/s1
InChIKeyDIMYQVAXSIVBOF-XMMPIXPASA-N
XLogP3.78
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.56
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide (CID 167408182) is N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide is CC(=O)Nc1nc2cc(-c3ccnc(C(=O)N4CCN([C@H](c5ccccc5)c5nnn(C(F)F)n5)CC4)c3)ccc2o1.
What is the InChIKey of N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide?
The InChIKey is DIMYQVAXSIVBOF-XMMPIXPASA-N. The full InChI is InChI=1S/C28H25F2N9O3/c1-17(40)32-28-33-21-15-19(7-8-23(21)42-28)20-9-10-31-22(16-20)26(41)38-13-11-37(12-14-38)24(18-5-3-2-4-6-18)25-34-36-39(35-25)27(29)30/h2-10,15-16,24,27H,11-14H2,1H3,(H,32,33,40)/t24-/m1/s1.
What are the key properties of N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide?
N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide has a molecular weight of 573.56 g/mol, XLogP of 3.78, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[4-[(R)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carbonyl]-4-pyridinyl]-1,3-benzoxazol-2-yl]acetamide is sourced from PubChem (CID 167408182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).