2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine

C27H25F2N5O — CID 66863829

IUPAC2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
SMILESFC(F)n1nnc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C27H25F2N5O/c28-26(29)34-32-25(31-33-34)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)35-17-23-3-1-2-14-30-23/h1-3,5-6,8-14,18,22,26H,4,7,15-17H2/t18-,22+,27+/m1/s1
InChIKeyBURFJBWVSJOCKA-YNRIFVMWSA-N
MW473.53 g/mol
LogP5.82
Rot. Bonds7

About 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine

2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine (PubChem CID 66863829) has the molecular formula C27H25F2N5O and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine.

Molecular Properties

Compound Name2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
PubChem CID66863829
Molecular FormulaC27H25F2N5O
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
SMILESFC(F)n1nnc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1
InChIInChI=1S/C27H25F2N5O/c28-26(29)34-32-25(31-33-34)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)35-17-23-3-1-2-14-30-23/h1-3,5-6,8-14,18,22,26H,4,7,15-17H2/t18-,22+,27+/m1/s1
InChIKeyBURFJBWVSJOCKA-YNRIFVMWSA-N
XLogP5.82
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-(difluoromethyl)-3-[4-[(1S,2S,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazole
CID 66863705
azane;2-[[4-[2-[4-(2H-tetrazol-5-yl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 172692287
5-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-amine
CID 58095640
[4-[(2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]methanol
CID 58095659
3-methyl-5-[4-[(1R,2R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,3,4-oxadiazol-2-one
CID 25261041
2-[[4-[(2S)-2-[4-(1-methoxyethenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine
CID 58095703
N,N-dimethyl-2-[5-[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]tetrazol-1-yl]ethanamine
CID 66864682
N-[(1-hydroxycyclopropyl)methyl]-4-[(1S,2R,4R)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66864463
[[4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzoyl]amino]thiourea
CID 86649617
N-(1-methylpiperidin-4-yl)-4-[2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 66863811
N-(1-methylpiperidin-4-yl)-4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]benzamide
CID 58095607
tert-butyl N-[2-[3-[4-[(1R,2S)-2-[4-(pyridin-2-ylmethoxy)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]carbamate
CID 58095672

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?
The IUPAC name of 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine (CID 66863829) is 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine.
What is the SMILES notation for 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?
The canonical SMILES for 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine is FC(F)n1nnc(-c2ccc([C@]3(c4ccc(OCc5ccccn5)cc4)C[C@@H]4CC[C@H]3C4)cc2)n1.
What is the InChIKey of 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?
The InChIKey is BURFJBWVSJOCKA-YNRIFVMWSA-N. The full InChI is InChI=1S/C27H25F2N5O/c28-26(29)34-32-25(31-33-34)19-5-8-20(9-6-19)27(16-18-4-7-22(27)15-18)21-10-12-24(13-11-21)35-17-23-3-1-2-14-30-23/h1-3,5-6,8-14,18,22,26H,4,7,15-17H2/t18-,22+,27+/m1/s1.
What are the key properties of 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine?
2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine has a molecular weight of 473.53 g/mol, XLogP of 5.82, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1S,2S,4R)-2-[4-[2-(difluoromethyl)tetrazol-5-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenoxy]methyl]pyridine is sourced from PubChem (CID 66863829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).