tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate

C27H34Cl2FN3O3 — CID 141257716

IUPACtert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate
SMILESCC1(NC(=O)c2c(Cl)cccc2Cl)CCN(CC[C@H](NC(=O)OC(C)(C)C)c2cccc(F)c2)CC1
InChIInChI=1S/C27H34Cl2FN3O3/c1-26(2,3)36-25(35)31-22(18-7-5-8-19(30)17-18)11-14-33-15-12-27(4,13-16-33)32-24(34)23-20(28)9-6-10-21(23)29/h5-10,17,22H,11-16H2,1-4H3,(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyYKABJSPQCXGINN-QFIPXVFZSA-N
MW538.49 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate

tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate (PubChem CID 141257716) has the molecular formula C27H34Cl2FN3O3 and a molecular weight of 538.49 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate
PubChem CID141257716
Molecular FormulaC27H34Cl2FN3O3
Molecular Weight538.49 g/mol
Exact Mass537.20
IUPAC Nametert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate
SMILESCC1(NC(=O)c2c(Cl)cccc2Cl)CCN(CC[C@H](NC(=O)OC(C)(C)C)c2cccc(F)c2)CC1
InChIInChI=1S/C27H34Cl2FN3O3/c1-26(2,3)36-25(35)31-22(18-7-5-8-19(30)17-18)11-14-33-15-12-27(4,13-16-33)32-24(34)23-20(28)9-6-10-21(23)29/h5-10,17,22H,11-16H2,1-4H3,(H,31,35)(H,32,34)/t22-/m0/s1
InChIKeyYKABJSPQCXGINN-QFIPXVFZSA-N
XLogP6.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.49
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate with MolForge

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Related Compounds

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CID 58782541
tert-butyl N-[(1S)-2-(azetidin-1-yl)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate (CID 141257716) is tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate is CC1(NC(=O)c2c(Cl)cccc2Cl)CCN(CC[C@H](NC(=O)OC(C)(C)C)c2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate?
The InChIKey is YKABJSPQCXGINN-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34Cl2FN3O3/c1-26(2,3)36-25(35)31-22(18-7-5-8-19(30)17-18)11-14-33-15-12-27(4,13-16-33)32-24(34)23-20(28)9-6-10-21(23)29/h5-10,17,22H,11-16H2,1-4H3,(H,31,35)(H,32,34)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate?
tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate has a molecular weight of 538.49 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-[4-[(2,6-dichlorobenzoyl)amino]-4-methylpiperidin-1-yl]-1-(3-fluorophenyl)propyl]carbamate is sourced from PubChem (CID 141257716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).