tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate

C41H52F3N5O7S — CID 138665501

IUPACtert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1
InChIInChI=1S/C41H52F3N5O7S/c1-40(2,3)56-39(51)46-32-19-21-48(22-20-32)38(50)37-27-47(26-30-9-18-36(45-25-30)31-10-12-34(13-11-31)55-41(42,43)44)23-24-49(37)57(52,53)35-16-14-33(15-17-35)54-28-29-7-5-4-6-8-29/h9-18,25,29,32,37H,4-8,19-24,26-28H2,1-3H3,(H,46,51)/t37-/m0/s1
InChIKeyLLZAJHYQARUTNH-QNGWXLTQSA-N
MW815.96 g/mol
LogP7.00
Rot. Bonds11

About tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate (PubChem CID 138665501) has the molecular formula C41H52F3N5O7S and a molecular weight of 815.96 g/mol. Its IUPAC name is tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
PubChem CID138665501
Molecular FormulaC41H52F3N5O7S
Molecular Weight815.96 g/mol
Exact Mass815.35
IUPAC Nametert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1
InChIInChI=1S/C41H52F3N5O7S/c1-40(2,3)56-39(51)46-32-19-21-48(22-20-32)38(50)37-27-47(26-30-9-18-36(45-25-30)31-10-12-34(13-11-31)55-41(42,43)44)23-24-49(37)57(52,53)35-16-14-33(15-17-35)54-28-29-7-5-4-6-8-29/h9-18,25,29,32,37H,4-8,19-24,26-28H2,1-3H3,(H,46,51)/t37-/m0/s1
InChIKeyLLZAJHYQARUTNH-QNGWXLTQSA-N
XLogP7.00
TPSA130.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.96
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665013
(4-amino-3,3-difluoropiperidin-1-yl)-[4-[[6-(4-chlorophenyl)-3-pyridinyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138634965
tert-butyl N-[1-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-(6-cyclopentyloxynaphthalen-2-yl)sulfonylpiperazine-2-carbonyl]piperidin-4-yl]carbamate
CID 138665234
(4-aminopiperidin-1-yl)-[(2R)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperazin-2-yl]methanone
CID 138665233
tert-butyl N-[3-[(2S,4R)-4-[4-(4-chlorophenyl)phenoxy]-1-[4-(cyclohexylmethoxy)phenyl]sulfonylpiperidine-2-carbonyl]-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138665456
(4-aminopiperidin-1-yl)-[(2S)-4-[[4-(4-chlorophenyl)phenyl]methyl]-1-[[5-(cyclohexylmethoxy)-2-pyridinyl]sulfonyl]piperazin-2-yl]methanone
CID 138665016
tert-butyl N-[1-[3-(4-chlorophenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 135175141
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(R)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138634821
(4-aminopiperidin-1-yl)-[(2R)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[(S)-cyclopentyl-[4-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]methanone
CID 138665253
tert-butyl N-[1-[3-(4-bromo-3-methoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfonylamino]-3,3-difluoropropanoyl]piperidin-4-yl]carbamate
CID 153445363
tert-butyl N-[(3R)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-3-yl]carbamate
CID 71629138
tert-butyl N-[(3R)-1-[(4-ethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 90686359

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate (CID 138665501) is tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(C(=O)[C@@H]2CN(Cc3ccc(-c4ccc(OC(F)(F)F)cc4)nc3)CCN2S(=O)(=O)c2ccc(OCC3CCCCC3)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?
The InChIKey is LLZAJHYQARUTNH-QNGWXLTQSA-N. The full InChI is InChI=1S/C41H52F3N5O7S/c1-40(2,3)56-39(51)46-32-19-21-48(22-20-32)38(50)37-27-47(26-30-9-18-36(45-25-30)31-10-12-34(13-11-31)55-41(42,43)44)23-24-49(37)57(52,53)35-16-14-33(15-17-35)54-28-29-7-5-4-6-8-29/h9-18,25,29,32,37H,4-8,19-24,26-28H2,1-3H3,(H,46,51)/t37-/m0/s1.
What are the key properties of tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate has a molecular weight of 815.96 g/mol, XLogP of 7.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2S)-1-[4-(cyclohexylmethoxy)phenyl]sulfonyl-4-[[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]methyl]piperazine-2-carbonyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 138665501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).