6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one

C27H26F6N6O — CID 19012435

IUPAC6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
SMILESCCCCc1ccc(CNC(C(F)(F)F)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26F6N6O/c1-2-3-6-20-14-13-19(15-34-25(26(28,29)30)27(31,32)33)24(40)39(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-35-37-38-36-23/h4-5,7-14,25,34H,2-3,6,15-16H2,1H3,(H,35,36,37,38)
InChIKeyRBIMFLPNNWGYQW-UHFFFAOYSA-N
MW564.53 g/mol
LogP5.67
Rot. Bonds10

About 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one

6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one (PubChem CID 19012435) has the molecular formula C27H26F6N6O and a molecular weight of 564.53 g/mol. Its IUPAC name is 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
PubChem CID19012435
Molecular FormulaC27H26F6N6O
Molecular Weight564.53 g/mol
Exact Mass564.21
IUPAC Name6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
SMILESCCCCc1ccc(CNC(C(F)(F)F)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H26F6N6O/c1-2-3-6-20-14-13-19(15-34-25(26(28,29)30)27(31,32)33)24(40)39(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-35-37-38-36-23/h4-5,7-14,25,34H,2-3,6,15-16H2,1H3,(H,35,36,37,38)
InChIKeyRBIMFLPNNWGYQW-UHFFFAOYSA-N
XLogP5.67
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.53
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one (CID 19012435) is 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one is CCCCc1ccc(CNC(C(F)(F)F)C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
The InChIKey is RBIMFLPNNWGYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N6O/c1-2-3-6-20-14-13-19(15-34-25(26(28,29)30)27(31,32)33)24(40)39(20)16-17-9-11-18(12-10-17)21-7-4-5-8-22(21)23-35-37-38-36-23/h4-5,7-14,25,34H,2-3,6,15-16H2,1H3,(H,35,36,37,38).
What are the key properties of 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one?
6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one has a molecular weight of 564.53 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-[(1,1,1,3,3,3-hexafluoropropan-2-ylamino)methyl]-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 19012435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).