[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone

C36H34ClFN6O — CID 130355054

IUPAC[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone
SMILESCC1(F)CC1C(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
InChIInChI=1S/C36H34ClFN6O/c1-36(38)21-32(36)35(45)43-16-14-25(15-17-43)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(22-39-33)31-20-29(37)11-13-34(31)44-23-40-41-42-44/h2-13,19-20,22-23,25,30,32H,14-18,21H2,1H3/t30-,32?,36?/m0/s1
InChIKeyMBEQWOCGBXMXQQ-NNXBTNABSA-N
MW621.16 g/mol
LogP7.21
Rot. Bonds8

About [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone

[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone (PubChem CID 130355054) has the molecular formula C36H34ClFN6O and a molecular weight of 621.16 g/mol. Its IUPAC name is [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone.

Molecular Properties

Compound Name[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone
PubChem CID130355054
Molecular FormulaC36H34ClFN6O
Molecular Weight621.16 g/mol
Exact Mass620.25
IUPAC Name[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone
SMILESCC1(F)CC1C(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1
InChIInChI=1S/C36H34ClFN6O/c1-36(38)21-32(36)35(45)43-16-14-25(15-17-43)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(22-39-33)31-20-29(37)11-13-34(31)44-23-40-41-42-44/h2-13,19-20,22-23,25,30,32H,14-18,21H2,1H3/t30-,32?,36?/m0/s1
InChIKeyMBEQWOCGBXMXQQ-NNXBTNABSA-N
XLogP7.21
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.16
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone?
The IUPAC name of [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone (CID 130355054) is [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone.
What is the SMILES notation for [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone?
The canonical SMILES for [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone is CC1(F)CC1C(=O)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-n4cnnn4)cn3)c2)CC1.
What is the InChIKey of [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone?
The InChIKey is MBEQWOCGBXMXQQ-NNXBTNABSA-N. The full InChI is InChI=1S/C36H34ClFN6O/c1-36(38)21-32(36)35(45)43-16-14-25(15-17-43)26-8-5-9-27(19-26)30(18-24-6-3-2-4-7-24)33-12-10-28(22-39-33)31-20-29(37)11-13-34(31)44-23-40-41-42-44/h2-13,19-20,22-23,25,30,32H,14-18,21H2,1H3/t30-,32?,36?/m0/s1.
What are the key properties of [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone?
[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone has a molecular weight of 621.16 g/mol, XLogP of 7.21, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2-fluoro-2-methylcyclopropyl)methanone is sourced from PubChem (CID 130355054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).