benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate

C21H22F2N6O2 — CID 156640406

IUPACbenzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN([C@@H](c2ccccc2)c2nnn(C(F)F)n2)CC1
InChIInChI=1S/C21H22F2N6O2/c22-20(23)29-25-19(24-26-29)18(17-9-5-2-6-10-17)27-11-13-28(14-12-27)21(30)31-15-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-/m0/s1
InChIKeyUVVILJKMQQHRSY-SFHVURJKSA-N
MW428.44 g/mol
LogP3.11
Rot. Bonds6

About benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate

benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate (PubChem CID 156640406) has the molecular formula C21H22F2N6O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
PubChem CID156640406
Molecular FormulaC21H22F2N6O2
Molecular Weight428.44 g/mol
Exact Mass428.18
IUPAC Namebenzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN([C@@H](c2ccccc2)c2nnn(C(F)F)n2)CC1
InChIInChI=1S/C21H22F2N6O2/c22-20(23)29-25-19(24-26-29)18(17-9-5-2-6-10-17)27-11-13-28(14-12-27)21(30)31-15-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-/m0/s1
InChIKeyUVVILJKMQQHRSY-SFHVURJKSA-N
XLogP3.11
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate (CID 156640406) is benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN([C@@H](c2ccccc2)c2nnn(C(F)F)n2)CC1.
What is the InChIKey of benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
The InChIKey is UVVILJKMQQHRSY-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22F2N6O2/c22-20(23)29-25-19(24-26-29)18(17-9-5-2-6-10-17)27-11-13-28(14-12-27)21(30)31-15-16-7-3-1-4-8-16/h1-10,18,20H,11-15H2/t18-/m0/s1.
What are the key properties of benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate?
benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(S)-[2-(difluoromethyl)tetrazol-5-yl]-phenylmethyl]piperazine-1-carboxylate is sourced from PubChem (CID 156640406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).