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

C35H31ClF2N6O — CID 118859681

IUPAC[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-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-n4cnnn4)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/t29-,31?/m0/s1
InChIKeyGPBLBSGWNANDAH-QHSFNAQHSA-N
MW625.12 g/mol
LogP7.11
Rot. Bonds8

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

[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone (PubChem CID 118859681) has the molecular formula C35H31ClF2N6O and a molecular weight of 625.12 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]-(2,2-difluorocyclopropyl)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]-(2,2-difluorocyclopropyl)methanone
PubChem CID118859681
Molecular FormulaC35H31ClF2N6O
Molecular Weight625.12 g/mol
Exact Mass624.22
IUPAC Name[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-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-n4cnnn4)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/t29-,31?/m0/s1
InChIKeyGPBLBSGWNANDAH-QHSFNAQHSA-N
XLogP7.11
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.12
LogP ≤ 57.11
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]-(2,2-difluorocyclopropyl)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]-(2,2-difluorocyclopropyl)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]-(2,2-difluorocyclopropyl)methanone (CID 118859681) is [4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-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-(tetrazol-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-(tetrazol-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-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]-(2,2-difluorocyclopropyl)methanone?
The InChIKey is GPBLBSGWNANDAH-QHSFNAQHSA-N. 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/t29-,31?/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]-(2,2-difluorocyclopropyl)methanone?
[4-[3-[(1S)-1-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-pyridinyl]-2-phenylethyl]phenyl]piperidin-1-yl]-(2,2-difluorocyclopropyl)methanone has a molecular weight of 625.12 g/mol, XLogP of 7.11, 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]-(2,2-difluorocyclopropyl)methanone is sourced from PubChem (CID 118859681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).