tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate

C35H43Cl2N3O3 — CID 70100459

IUPACtert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(CCCN1CCC(c2ccccc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C35H43Cl2N3O3/c1-34(2,3)43-33(42)38-24-32(41)39-25-35(28-10-14-30(36)15-11-28,29-12-16-31(37)17-13-29)20-7-21-40-22-18-27(19-23-40)26-8-5-4-6-9-26/h4-6,8-17,27H,7,18-25H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyPUYIMZRMYXBWPA-UHFFFAOYSA-N
MW624.65 g/mol
LogP7.58
Rot. Bonds11

About tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate (PubChem CID 70100459) has the molecular formula C35H43Cl2N3O3 and a molecular weight of 624.65 g/mol. Its IUPAC name is tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate
PubChem CID70100459
Molecular FormulaC35H43Cl2N3O3
Molecular Weight624.65 g/mol
Exact Mass623.27
IUPAC Nametert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCC(CCCN1CCC(c2ccccc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C35H43Cl2N3O3/c1-34(2,3)43-33(42)38-24-32(41)39-25-35(28-10-14-30(36)15-11-28,29-12-16-31(37)17-13-29)20-7-21-40-22-18-27(19-23-40)26-8-5-4-6-9-26/h4-6,8-17,27H,7,18-25H2,1-3H3,(H,38,42)(H,39,41)
InChIKeyPUYIMZRMYXBWPA-UHFFFAOYSA-N
XLogP7.58
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

N-[2-(4-chlorophenyl)-2-(4-methylphenyl)-5-(4-phenylpiperidin-1-yl)pentyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 142052199
[(2R)-1-[[2,2-diphenyl-5-(4-phenylpiperidin-1-yl)pentyl]amino]-1-oxopropan-2-yl]carbamic acid
CID 70098338
tert-butyl N-[2-[[2,2-bis(4-fluorophenyl)-5-hydroxypentyl]amino]-2-oxoethyl]carbamate
CID 70098150
N-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]-2-piperidin-4-ylacetamide
CID 70099387
tert-butyl N-[3-[4-(3,4,5-trifluorophenyl)piperidin-1-yl]propyl]carbamate
CID 22729485
tert-butyl N-[2-[[(2R,3R)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 97071961
tert-butyl N-[2-[[(2S,3S)-2-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]amino]-2-oxoethyl]carbamate
CID 98794878
methyl 4-[[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]carbamoylamino]piperidine-1-carboxylate
CID 11072275
1-tert-butyl-3-[5-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2,2-diphenylpentyl]urea
CID 11734303
tert-butyl N-[2-[[(4-chlorophenyl)-phenylmethyl]amino]-2-oxoethyl]carbamate
CID 59689146
4-[2-(4-phenylpiperidin-1-yl)ethylcarbamoyl]benzoic acid
CID 74239784
1-[3-(4-chlorophenoxy)propyl]-4-phenylpiperidine;hydrochloride
CID 139776325

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate (CID 70100459) is tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCC(CCCN1CCC(c2ccccc2)CC1)(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate?
The InChIKey is PUYIMZRMYXBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43Cl2N3O3/c1-34(2,3)43-33(42)38-24-32(41)39-25-35(28-10-14-30(36)15-11-28,29-12-16-31(37)17-13-29)20-7-21-40-22-18-27(19-23-40)26-8-5-4-6-9-26/h4-6,8-17,27H,7,18-25H2,1-3H3,(H,38,42)(H,39,41).
What are the key properties of tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate has a molecular weight of 624.65 g/mol, XLogP of 7.58, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2,2-bis(4-chlorophenyl)-5-(4-phenylpiperidin-1-yl)pentyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 70100459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).