tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate

C25H32ClF3N2O7S2 — CID 70940213

IUPACtert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C25H32ClF3N2O7S2/c1-22(2,3)38-21(32)31-18-13-30-20(40(7,36)37)10-15(18)12-24(33,25(27,28)29)14-23(4,5)17-9-8-16(26)11-19(17)39(6,34)35/h8-11,13,33H,12,14H2,1-7H3,(H,31,32)/t24-/m0/s1
InChIKeyGKHAZAABQAMZQA-DEOSSOPVSA-N
MW629.12 g/mol
LogP5.09
Rot. Bonds8

About tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate

tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate (PubChem CID 70940213) has the molecular formula C25H32ClF3N2O7S2 and a molecular weight of 629.12 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate
PubChem CID70940213
Molecular FormulaC25H32ClF3N2O7S2
Molecular Weight629.12 g/mol
Exact Mass628.13
IUPAC Nametert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F
InChIInChI=1S/C25H32ClF3N2O7S2/c1-22(2,3)38-21(32)31-18-13-30-20(40(7,36)37)10-15(18)12-24(33,25(27,28)29)14-23(4,5)17-9-8-16(26)11-19(17)39(6,34)35/h8-11,13,33H,12,14H2,1-7H3,(H,31,32)/t24-/m0/s1
InChIKeyGKHAZAABQAMZQA-DEOSSOPVSA-N
XLogP5.09
TPSA139.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.12
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[4-[6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate
CID 76667341
tert-butyl N-[4-[(4S)-6-(4-chloro-2-methylsulfonylphenyl)-4-hydroxy-6-methyl-4-(trifluoromethyl)hept-1-ynyl]-6-methylsulfonyl-3-pyridinyl]carbamate;tert-butyl N-(4-iodo-6-methylsulfonyl-3-pyridinyl)carbamate;(4S)-6-(4-chloro-2-methylsulfonylphenyl)-6-methyl-4-(trifluoromethyl)hept-1-yn-4-ol;(2R)-4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 159184991
4-(4-chloro-2-methylsulfonylphenyl)-1,1,1-trifluoro-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 67132166
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
tert-butyl N-[5-chloro-2-(hydroxymethyl)phenyl]carbamate
CID 117236586
tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
CID 117236568
tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-(2-fluoro-5-methylsulfonylphenyl)carbamate
CID 65143064
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461
1,1,1-trifluoro-4-(3-fluoro-2-methylsulfonylphenyl)-4-methyl-2-[(5-methylsulfonyl-1H-pyrrolo[2,3-c]pyridin-2-yl)methyl]pentan-2-ol
CID 44545262
tert-butyl N-[5-chloro-4-methyl-6-(trifluoromethyl)-3-pyridinyl]carbamate;ethane
CID 156715413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate (CID 70940213) is tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(S(C)(=O)=O)cc1C[C@](O)(CC(C)(C)c1ccc(Cl)cc1S(C)(=O)=O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate?
The InChIKey is GKHAZAABQAMZQA-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H32ClF3N2O7S2/c1-22(2,3)38-21(32)31-18-13-30-20(40(7,36)37)10-15(18)12-24(33,25(27,28)29)14-23(4,5)17-9-8-16(26)11-19(17)39(6,34)35/h8-11,13,33H,12,14H2,1-7H3,(H,31,32)/t24-/m0/s1.
What are the key properties of tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate?
tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate has a molecular weight of 629.12 g/mol, XLogP of 5.09, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2R)-4-(4-chloro-2-methylsulfonylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylsulfonyl-3-pyridinyl]carbamate is sourced from PubChem (CID 70940213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).