tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate

C27H33ClF2N4O4 — CID 18426199

IUPACtert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H33ClF2N4O4/c1-27(2,3)38-26(37)33-23-13-22(30)21(29)12-20(23)25(36)32-15-24(35)31-14-17-8-10-34(11-9-17)16-18-4-6-19(28)7-5-18/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)
InChIKeyOOOJDCLBTWUSCF-UHFFFAOYSA-N
MW551.03 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate

tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate (PubChem CID 18426199) has the molecular formula C27H33ClF2N4O4 and a molecular weight of 551.03 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
PubChem CID18426199
Molecular FormulaC27H33ClF2N4O4
Molecular Weight551.03 g/mol
Exact Mass550.22
IUPAC Nametert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H33ClF2N4O4/c1-27(2,3)38-26(37)33-23-13-22(30)21(29)12-20(23)25(36)32-15-24(35)31-14-17-8-10-34(11-9-17)16-18-4-6-19(28)7-5-18/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H,31,35)(H,32,36)(H,33,37)
InChIKeyOOOJDCLBTWUSCF-UHFFFAOYSA-N
XLogP4.72
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.03
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-[2-[[1-[(3-amino-4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]-4,5-difluorobenzamide
CID 18426149
tert-butyl N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 18426232
tert-butyl N-[2-[[2-oxo-2-(piperidin-4-ylmethylamino)ethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 18426225
2-amino-5-bromo-N-[2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]benzamide
CID 508909
tert-butyl N-[[1-[(3-fluoro-5-hydroxyphenyl)methyl]piperidin-4-yl]methyl]carbamate
CID 167718431
2-amino-N-[2-oxo-2-[[1-[(4-propan-2-ylphenyl)methyl]piperidin-4-yl]methylamino]ethyl]-5-(trifluoromethoxy)benzamide
CID 18426226
tert-butyl N-[[1-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 91177004
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 22430442
tert-butyl N-[2-[[2-[[(3R)-1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]amino]-2-oxoethyl]carbamoyl]-4-(trifluoromethyl)phenyl]carbamate
CID 54205273
tert-butyl N-[3-[4-[[3-(4-chlorophenyl)propanoylamino]methyl]piperidin-1-yl]-3-oxopropyl]carbamate
CID 108919402
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate (CID 18426199) is tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(F)c(F)cc1C(=O)NCC(=O)NCC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate?
The InChIKey is OOOJDCLBTWUSCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClF2N4O4/c1-27(2,3)38-26(37)33-23-13-22(30)21(29)12-20(23)25(36)32-15-24(35)31-14-17-8-10-34(11-9-17)16-18-4-6-19(28)7-5-18/h4-7,12-13,17H,8-11,14-16H2,1-3H3,(H,31,35)(H,32,36)(H,33,37).
What are the key properties of tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate?
tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate has a molecular weight of 551.03 g/mol, XLogP of 4.72, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-2-oxoethyl]carbamoyl]-4,5-difluorophenyl]carbamate is sourced from PubChem (CID 18426199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).