4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol

C25H31F2N5O2 — CID 59599159

IUPAC4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)n1cnnn1)CCO2
InChIInChI=1S/C25H31F2N5O2/c1-25(2,3)13-16-4-5-24-20(10-16)21(6-7-34-24)28-14-23(33)22(32-15-29-30-31-32)11-17-8-18(26)12-19(27)9-17/h4-5,8-10,12,15,21-23,28,33H,6-7,11,13-14H2,1-3H3
InChIKeyBUFRMYAVVBIGHG-UHFFFAOYSA-N
MW471.55 g/mol
LogP3.80
Rot. Bonds8

About 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol

4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol (PubChem CID 59599159) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
PubChem CID59599159
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol
SMILESCC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)n1cnnn1)CCO2
InChIInChI=1S/C25H31F2N5O2/c1-25(2,3)13-16-4-5-24-20(10-16)21(6-7-34-24)28-14-23(33)22(32-15-29-30-31-32)11-17-8-18(26)12-19(27)9-17/h4-5,8-10,12,15,21-23,28,33H,6-7,11,13-14H2,1-3H3
InChIKeyBUFRMYAVVBIGHG-UHFFFAOYSA-N
XLogP3.80
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?
The IUPAC name of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol (CID 59599159) is 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol.
What is the SMILES notation for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?
The canonical SMILES for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol is CC(C)(C)Cc1ccc2c(c1)C(NCC(O)C(Cc1cc(F)cc(F)c1)n1cnnn1)CCO2.
What is the InChIKey of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?
The InChIKey is BUFRMYAVVBIGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-25(2,3)13-16-4-5-24-20(10-16)21(6-7-34-24)28-14-23(33)22(32-15-29-30-31-32)11-17-8-18(26)12-19(27)9-17/h4-5,8-10,12,15,21-23,28,33H,6-7,11,13-14H2,1-3H3.
What are the key properties of 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol?
4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol has a molecular weight of 471.55 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-difluorophenyl)-1-[[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-chromen-4-yl]amino]-3-(tetrazol-1-yl)butan-2-ol is sourced from PubChem (CID 59599159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).