2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol

C48H58ClFN6O4 — CID 71001769

IUPAC2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol
SMILESCC(C)c1cccnc1N1CCN(Cc2ccc(CO)cc2)CC1.CC(C)c1ccnc(N2CCN(Cc3ccc(COCc4c(F)cccc4Cl)cc3)CC2)c1C(=O)O
InChIInChI=1S/C28H31ClFN3O3.C20H27N3O/c1-19(2)22-10-11-31-27(26(22)28(34)35)33-14-12-32(13-15-33)16-20-6-8-21(9-7-20)17-36-18-23-24(29)4-3-5-25(23)30;1-16(2)19-4-3-9-21-20(19)23-12-10-22(11-13-23)14-17-5-7-18(15-24)8-6-17/h3-11,19H,12-18H2,1-2H3,(H,34,35);3-9,16,24H,10-15H2,1-2H3
InChIKeyGDKAFCQOPRCREO-UHFFFAOYSA-N
MW837.48 g/mol
LogP8.75
Rot. Bonds14

About 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol

2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol (PubChem CID 71001769) has the molecular formula C48H58ClFN6O4 and a molecular weight of 837.48 g/mol. Its IUPAC name is 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol.

Molecular Properties

Compound Name2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol
PubChem CID71001769
Molecular FormulaC48H58ClFN6O4
Molecular Weight837.48 g/mol
Exact Mass836.42
IUPAC Name2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol
SMILESCC(C)c1cccnc1N1CCN(Cc2ccc(CO)cc2)CC1.CC(C)c1ccnc(N2CCN(Cc3ccc(COCc4c(F)cccc4Cl)cc3)CC2)c1C(=O)O
InChIInChI=1S/C28H31ClFN3O3.C20H27N3O/c1-19(2)22-10-11-31-27(26(22)28(34)35)33-14-12-32(13-15-33)16-20-6-8-21(9-7-20)17-36-18-23-24(29)4-3-5-25(23)30;1-16(2)19-4-3-9-21-20(19)23-12-10-22(11-13-23)14-17-5-7-18(15-24)8-6-17/h3-11,19H,12-18H2,1-2H3,(H,34,35);3-9,16,24H,10-15H2,1-2H3
InChIKeyGDKAFCQOPRCREO-UHFFFAOYSA-N
XLogP8.75
TPSA105.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.48
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol?
The IUPAC name of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol (CID 71001769) is 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol.
What is the SMILES notation for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol?
The canonical SMILES for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol is CC(C)c1cccnc1N1CCN(Cc2ccc(CO)cc2)CC1.CC(C)c1ccnc(N2CCN(Cc3ccc(COCc4c(F)cccc4Cl)cc3)CC2)c1C(=O)O.
What is the InChIKey of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol?
The InChIKey is GDKAFCQOPRCREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClFN3O3.C20H27N3O/c1-19(2)22-10-11-31-27(26(22)28(34)35)33-14-12-32(13-15-33)16-20-6-8-21(9-7-20)17-36-18-23-24(29)4-3-5-25(23)30;1-16(2)19-4-3-9-21-20(19)23-12-10-22(11-13-23)14-17-5-7-18(15-24)8-6-17/h3-11,19H,12-18H2,1-2H3,(H,34,35);3-9,16,24H,10-15H2,1-2H3.
What are the key properties of 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol?
2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol has a molecular weight of 837.48 g/mol, XLogP of 8.75, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(2-chloro-6-fluorophenyl)methoxymethyl]phenyl]methyl]piperazin-1-yl]-4-propan-2-ylpyridine-3-carboxylic acid;[4-[[4-(3-propan-2-yl-2-pyridinyl)piperazin-1-yl]methyl]phenyl]methanol is sourced from PubChem (CID 71001769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).