tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate

C29H36Cl2F3N3O5S — CID 142344688

IUPACtert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)C(C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H36Cl2F3N3O5S/c1-18(2)25(26(38)36-14-6-7-19(17-36)16-35-27(39)42-28(3,4)5)37(43(40,41)22-11-9-21(30)10-12-22)24-15-20(29(32,33)34)8-13-23(24)31/h8-13,15,18-19,25H,6-7,14,16-17H2,1-5H3,(H,35,39)/t19-,25?/m0/s1
InChIKeyMIPNEYZXVHIWOO-UBDBMELISA-N
MW666.59 g/mol
LogP7.00
Rot. Bonds8

About tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate (PubChem CID 142344688) has the molecular formula C29H36Cl2F3N3O5S and a molecular weight of 666.59 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
PubChem CID142344688
Molecular FormulaC29H36Cl2F3N3O5S
Molecular Weight666.59 g/mol
Exact Mass665.17
IUPAC Nametert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
SMILESCC(C)C(C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H36Cl2F3N3O5S/c1-18(2)25(26(38)36-14-6-7-19(17-36)16-35-27(39)42-28(3,4)5)37(43(40,41)22-11-9-21(30)10-12-22)24-15-20(29(32,33)34)8-13-23(24)31/h8-13,15,18-19,25H,6-7,14,16-17H2,1-5H3,(H,35,39)/t19-,25?/m0/s1
InChIKeyMIPNEYZXVHIWOO-UBDBMELISA-N
XLogP7.00
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.59
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]-3-cyclopropylurea
CID 142344611
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]formamide;cyclopropanamine
CID 142344669
N-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3,3-difluoroazetidine-1-carboxamide
CID 142344926
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-[(1R,2R)-2-fluorocyclopropyl]urea
CID 162607984
1-cyclopropyl-3-[[(3S)-1-[(2R)-2-[2,4-dichloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]butanoyl]piperidin-3-yl]methyl]urea
CID 142344710
tert-butyl N-[[1-[3-(4-chlorophenyl)propanoyl]piperidin-3-yl]methyl]carbamate
CID 23590478
1-[[1-[2-[2-chloro-N-(4-chlorophenyl)sulfanyl-5-(trifluoromethyl)anilino]acetyl]piperidin-3-yl]methyl]-3-(2,2-difluoroethyl)urea
CID 142344982
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
N-[2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-2-oxoethyl]-4-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 142344801
methyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-1-carboxylate
CID 141463922
N-[1-[3-(aminomethyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 86813747
(3S)-3-(aminomethyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 165430451

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate (CID 142344688) is tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate is CC(C)C(C(=O)N1CCC[C@@H](CNC(=O)OC(C)(C)C)C1)N(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate?
The InChIKey is MIPNEYZXVHIWOO-UBDBMELISA-N. The full InChI is InChI=1S/C29H36Cl2F3N3O5S/c1-18(2)25(26(38)36-14-6-7-19(17-36)16-35-27(39)42-28(3,4)5)37(43(40,41)22-11-9-21(30)10-12-22)24-15-20(29(32,33)34)8-13-23(24)31/h8-13,15,18-19,25H,6-7,14,16-17H2,1-5H3,(H,35,39)/t19-,25?/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate has a molecular weight of 666.59 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(3S)-1-[2-[2-chloro-N-(4-chlorophenyl)sulfonyl-5-(trifluoromethyl)anilino]-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 142344688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).