2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid

C27H31ClN6O5 — CID 66927772

IUPAC2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCC(C(=O)NCC(=O)O)C1
InChIInChI=1S/C27H31ClN6O5/c1-33-23(10-11-30-33)20-15-19(31-27(38)32-22-7-3-2-6-21(22)28)8-9-24(20)39-14-13-34-12-4-5-18(17-34)26(37)29-16-25(35)36/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3,(H,29,37)(H,35,36)(H2,31,32,38)
InChIKeyQAQSXCAKOVLFSQ-UHFFFAOYSA-N
MW555.04 g/mol
LogP3.68
Rot. Bonds10

About 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid

2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid (PubChem CID 66927772) has the molecular formula C27H31ClN6O5 and a molecular weight of 555.04 g/mol. Its IUPAC name is 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
PubChem CID66927772
Molecular FormulaC27H31ClN6O5
Molecular Weight555.04 g/mol
Exact Mass554.20
IUPAC Name2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
SMILESCn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCC(C(=O)NCC(=O)O)C1
InChIInChI=1S/C27H31ClN6O5/c1-33-23(10-11-30-33)20-15-19(31-27(38)32-22-7-3-2-6-21(22)28)8-9-24(20)39-14-13-34-12-4-5-18(17-34)26(37)29-16-25(35)36/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3,(H,29,37)(H,35,36)(H2,31,32,38)
InChIKeyQAQSXCAKOVLFSQ-UHFFFAOYSA-N
XLogP3.68
TPSA137.82 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.04
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[(3S)-1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid
CID 66927769
1-(2-chlorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486654
1-(2,4-difluorophenyl)-3-[4-[2-(3-methylpiperidin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927855
1-(3-fluorophenyl)-3-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]urea
CID 45486672
1-(4-chlorophenyl)-3-[4-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 45486729
4-chloro-3-fluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928368
ethane;methyl 2-[4-[2-[4-[(4-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperazin-1-yl]acetate
CID 143232372
N-[3-(2-methylpyrazol-3-yl)-4-[2-(1,3-oxazepan-3-yl)ethoxy]phenyl]acetamide
CID 69370062
1-(4-fluorophenyl)-3-[4-[2-(4-methylpiperazin-1-yl)ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]urea
CID 66927888
3,5-difluoro-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]benzamide
CID 66928656
1-(4-chlorophenyl)-N-[3-(2-methylpyrazol-3-yl)-4-(2-piperidin-1-ylethoxy)phenyl]cyclopropane-1-carboxamide
CID 66927818
N-[4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethoxy]-3-(2-methylpyrazol-3-yl)phenyl]acetamide
CID 66927836

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid (CID 66927772) is 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid is Cn1nccc1-c1cc(NC(=O)Nc2ccccc2Cl)ccc1OCCN1CCCC(C(=O)NCC(=O)O)C1.
What is the InChIKey of 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid?
The InChIKey is QAQSXCAKOVLFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN6O5/c1-33-23(10-11-30-33)20-15-19(31-27(38)32-22-7-3-2-6-21(22)28)8-9-24(20)39-14-13-34-12-4-5-18(17-34)26(37)29-16-25(35)36/h2-3,6-11,15,18H,4-5,12-14,16-17H2,1H3,(H,29,37)(H,35,36)(H2,31,32,38).
What are the key properties of 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid?
2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid has a molecular weight of 555.04 g/mol, XLogP of 3.68, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[4-[(2-chlorophenyl)carbamoylamino]-2-(2-methylpyrazol-3-yl)phenoxy]ethyl]piperidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 66927772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).