[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium

C21H23ClF2N3O3+ — CID 143249185

IUPAC[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
SMILESNC(=O)Nc1cc([ClH+])ccc1OCC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClF2N3O3/c22-15-3-6-18(17(11-15)26-20(25)29)30-13-19(28)27-9-7-21(24,8-10-27)12-14-1-4-16(23)5-2-14/h1-6,11,22H,7-10,12-13H2,(H2-,25,26,29)/p+1
InChIKeyNFAIJHFQQKHIFE-UHFFFAOYSA-O
MW438.88 g/mol
LogP2.96
Rot. Bonds6

About [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium

[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium (PubChem CID 143249185) has the molecular formula C21H23ClF2N3O3+ and a molecular weight of 438.88 g/mol. Its IUPAC name is [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium.

Molecular Properties

Compound Name[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
PubChem CID143249185
Molecular FormulaC21H23ClF2N3O3+
Molecular Weight438.88 g/mol
Exact Mass438.14
IUPAC Name[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium
SMILESNC(=O)Nc1cc([ClH+])ccc1OCC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClF2N3O3/c22-15-3-6-18(17(11-15)26-20(25)29)30-13-19(28)27-9-7-21(24,8-10-27)12-14-1-4-16(23)5-2-14/h1-6,11,22H,7-10,12-13H2,(H2-,25,26,29)/p+1
InChIKeyNFAIJHFQQKHIFE-UHFFFAOYSA-O
XLogP2.96
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.88
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium with MolForge

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Related Compounds

[2-[2-[4-(aminomethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]urea
CID 11619284
[5-chloro-2-[2-[4-cyano-4-(4-fluorobenzoyl)piperidin-1-yl]-2-oxoethoxy]phenyl]urea
CID 11583426
ethyl 1-[2-[2-(carbamoylamino)-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]-3-oxopiperidine-4-carboxylate
CID 11691917
[2-[2-[4-(azetidin-1-ylmethyl)-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]-5-chlorophenyl]carbamoylazanium
CID 143249178
[5-chloro-2-[2-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-oxoethoxy]phenyl]urea;1-[2-[4-chloro-2-(hydroxymethyl)phenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidine-4-carbonitrile
CID 159011466
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678169
ethyl 2-[[1-[2-[2-[[amino(hydroxy)methyl]amino]-4-chlorophenoxy]acetyl]-4-[(4-fluorophenyl)methyl]piperidin-4-yl]methylamino]acetate
CID 143249143
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
methyl 2-[5-bromo-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]-2,2-difluoroacetate
CID 58678149
methyl 2-[5-bromo-2-[2-[4-[(4-fluorophenyl)methyl]-4-(methylaminomethyl)piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678222
methyl 2-[5-chloro-2-[2-[4-cyano-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]acetate
CID 58678117
[5-chloro-2-[2-[(2R,5R)-2-[2-(4-fluorophenyl)ethyl]-5-methylmorpholin-4-yl]-2-oxoethoxy]phenyl]urea
CID 59393976

Frequently Asked Questions

What is the IUPAC name of [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium?
The IUPAC name of [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium (CID 143249185) is [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium.
What is the SMILES notation for [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium?
The canonical SMILES for [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium is NC(=O)Nc1cc([ClH+])ccc1OCC(=O)N1CCC(F)(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium?
The InChIKey is NFAIJHFQQKHIFE-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H22ClF2N3O3/c22-15-3-6-18(17(11-15)26-20(25)29)30-13-19(28)27-9-7-21(24,8-10-27)12-14-1-4-16(23)5-2-14/h1-6,11,22H,7-10,12-13H2,(H2-,25,26,29)/p+1.
What are the key properties of [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium?
[3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium has a molecular weight of 438.88 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(carbamoylamino)-4-[2-[4-fluoro-4-[(4-fluorophenyl)methyl]piperidin-1-yl]-2-oxoethoxy]phenyl]chloranium is sourced from PubChem (CID 143249185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).