[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone

C35H32ClF2N6O+ — CID 140807218

IUPAC[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1
InChIInChI=1S/C35H31ClF2N6O/c36-28-10-12-33(44-22-40-41-42-44)30(19-28)27-9-11-32(39-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-43(16-14-24)34(45)31-20-35(31,37)38/h1-12,18-19,21-22,24,29,31H,13-17,20H2/p+1/t29-,31?/m0/s1
InChIKeyGPBLBSGWNANDAH-QHSFNAQHSA-O
MW626.13 g/mol
LogP6.53
Rot. Bonds8

About [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone

[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 140807218) has the molecular formula C35H32ClF2N6O+ and a molecular weight of 626.13 g/mol. Its IUPAC name is [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone.

Molecular Properties

Compound Name[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
PubChem CID140807218
Molecular FormulaC35H32ClF2N6O+
Molecular Weight626.13 g/mol
Exact Mass625.23
IUPAC Name[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone
SMILESO=C(C1CC1(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1
InChIInChI=1S/C35H31ClF2N6O/c36-28-10-12-33(44-22-40-41-42-44)30(19-28)27-9-11-32(39-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-43(16-14-24)34(45)31-20-35(31,37)38/h1-12,18-19,21-22,24,29,31H,13-17,20H2/p+1/t29-,31?/m0/s1
InChIKeyGPBLBSGWNANDAH-QHSFNAQHSA-O
XLogP6.53
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.13
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The IUPAC name of [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone (CID 140807218) is [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone.
What is the SMILES notation for [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The canonical SMILES for [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone is O=C(C1CC1(F)F)N1CCC(c2cccc([C@H](Cc3ccccc3)c3ccc(-c4cc(Cl)ccc4-[n+]4cnn[nH]4)cn3)c2)CC1.
What is the InChIKey of [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is GPBLBSGWNANDAH-QHSFNAQHSA-O. The full InChI is InChI=1S/C35H31ClF2N6O/c36-28-10-12-33(44-22-40-41-42-44)30(19-28)27-9-11-32(39-21-27)29(17-23-5-2-1-3-6-23)26-8-4-7-25(18-26)24-13-15-43(16-14-24)34(45)31-20-35(31,37)38/h1-12,18-19,21-22,24,29,31H,13-17,20H2/p+1/t29-,31?/m0/s1.
What are the key properties of [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone?
[4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 626.13 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1S)-1-[5-[5-chloro-2-(2H-tetrazol-1-ium-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 140807218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).