tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate

C27H36F3N5O4S — CID 170267104

IUPACtert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)C1
InChIInChI=1S/C27H36F3N5O4S/c1-26(2,3)39-25(36)33-21-5-4-14-34(18-21)22-7-9-23(10-8-22)40(37,38)35-15-12-20(13-16-35)32-24-11-6-19(17-31-24)27(28,29)30/h6-11,17,20-21H,4-5,12-16,18H2,1-3H3,(H,31,32)(H,33,36)/t21-/m0/s1
InChIKeyRQDVPRDHXISKGV-NRFANRHFSA-N
MW583.68 g/mol
LogP4.86
Rot. Bonds6

About tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate (PubChem CID 170267104) has the molecular formula C27H36F3N5O4S and a molecular weight of 583.68 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate
PubChem CID170267104
Molecular FormulaC27H36F3N5O4S
Molecular Weight583.68 g/mol
Exact Mass583.24
IUPAC Nametert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)C1
InChIInChI=1S/C27H36F3N5O4S/c1-26(2,3)39-25(36)33-21-5-4-14-34(18-21)22-7-9-23(10-8-22)40(37,38)35-15-12-20(13-16-35)32-24-11-6-19(17-31-24)27(28,29)30/h6-11,17,20-21H,4-5,12-16,18H2,1-3H3,(H,31,32)(H,33,36)/t21-/m0/s1
InChIKeyRQDVPRDHXISKGV-NRFANRHFSA-N
XLogP4.86
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
CID 170267045
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 67001614
N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 167479196
8-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
CID 170266908
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
tert-butyl N-[1-(4-hydroxyphenyl)sulfonylpiperidin-4-yl]carbamate
CID 167214287
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295
tert-butyl N-[1-[4-(methylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
CID 71060136
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate (CID 170267104) is tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCN(c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate?
The InChIKey is RQDVPRDHXISKGV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H36F3N5O4S/c1-26(2,3)39-25(36)33-21-5-4-14-34(18-21)22-7-9-23(10-8-22)40(37,38)35-15-12-20(13-16-35)32-24-11-6-19(17-31-24)27(28,29)30/h6-11,17,20-21H,4-5,12-16,18H2,1-3H3,(H,31,32)(H,33,36)/t21-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate has a molecular weight of 583.68 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 170267104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).