4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid

C35H38FN3O4 — CID 174235517

IUPAC4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid
SMILESCc1c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(N2CCN(C(=O)O)CC2C(C)(C)C)c1F
InChIInChI=1S/C35H38FN3O4/c1-24-27(15-17-29(32(24)36)39-20-19-38(34(40)41)21-30(39)35(2,3)4)28-16-18-31(42-22-25-11-7-5-8-12-25)37-33(28)43-23-26-13-9-6-10-14-26/h5-18,30H,19-23H2,1-4H3,(H,40,41)
InChIKeyOSOYWHOVGMXTHP-UHFFFAOYSA-N
MW583.70 g/mol
LogP7.57
Rot. Bonds8

About 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid

4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid (PubChem CID 174235517) has the molecular formula C35H38FN3O4 and a molecular weight of 583.70 g/mol. Its IUPAC name is 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid
PubChem CID174235517
Molecular FormulaC35H38FN3O4
Molecular Weight583.70 g/mol
Exact Mass583.28
IUPAC Name4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid
SMILESCc1c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(N2CCN(C(=O)O)CC2C(C)(C)C)c1F
InChIInChI=1S/C35H38FN3O4/c1-24-27(15-17-29(32(24)36)39-20-19-38(34(40)41)21-30(39)35(2,3)4)28-16-18-31(42-22-25-11-7-5-8-12-25)37-33(28)43-23-26-13-9-6-10-14-26/h5-18,30H,19-23H2,1-4H3,(H,40,41)
InChIKeyOSOYWHOVGMXTHP-UHFFFAOYSA-N
XLogP7.57
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823
4-[1-[5-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-pyridinyl]-2-methylpropan-2-yl]oxypiperidine-1-carboxylic acid
CID 175555659
(3S)-4-[[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]methyl]-3-(trifluoromethyl)piperazine-1-carboxylic acid
CID 170432446
tert-butyl 4-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperazine-1-carboxylate
CID 167463630
tert-butyl 4-[3-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3,5-difluoroanilino]cyclobutyl]piperazine-1-carboxylate
CID 170185726
4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorobenzoic acid
CID 175422727
4-[(1R)-1-[1-[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-7-yl]piperidin-4-yl]-1-hydroxyethyl]piperidine-1-carboxylic acid
CID 170433417
3-tert-butyl-4-(4-fluoro-2-formylphenyl)piperazine-1-carboxylic acid
CID 174212084
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]-3,3-difluoropiperidine-1-carboxylate
CID 166169038
1-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperidin-4-yl]ethyl acetate
CID 168873319
tert-butyl 3-[1-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]piperidin-4-yl]oxyazetidine-1-carboxylate;ethane
CID 177361987
tert-butyl 6-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]phenyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 170979767

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid?
The IUPAC name of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid (CID 174235517) is 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid is Cc1c(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)ccc(N2CCN(C(=O)O)CC2C(C)(C)C)c1F.
What is the InChIKey of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid?
The InChIKey is OSOYWHOVGMXTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN3O4/c1-24-27(15-17-29(32(24)36)39-20-19-38(34(40)41)21-30(39)35(2,3)4)28-16-18-31(42-22-25-11-7-5-8-12-25)37-33(28)43-23-26-13-9-6-10-14-26/h5-18,30H,19-23H2,1-4H3,(H,40,41).
What are the key properties of 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid?
4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid has a molecular weight of 583.70 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluoro-3-methylphenyl]-3-tert-butylpiperazine-1-carboxylic acid is sourced from PubChem (CID 174235517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).