tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate

C30H31ClF4N4O6S — CID 176866190

IUPACtert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C30H31ClF4N4O6S/c1-17-13-18(32)5-6-24(17)44-25-16-22(30(33,34)35)23(31)15-21(25)27(40)37-20-7-10-36-26(14-20)46(42,43)38-19-8-11-39(12-9-19)28(41)45-29(2,3)4/h5-7,10,13-16,19,38H,8-9,11-12H2,1-4H3,(H,36,37,40)
InChIKeyWHQSSKONQNXGCN-UHFFFAOYSA-N
MW687.11 g/mol
LogP6.92
Rot. Bonds7

About tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 176866190) has the molecular formula C30H31ClF4N4O6S and a molecular weight of 687.11 g/mol. Its IUPAC name is tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID176866190
Molecular FormulaC30H31ClF4N4O6S
Molecular Weight687.11 g/mol
Exact Mass686.16
IUPAC Nametert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate
SMILESCc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C30H31ClF4N4O6S/c1-17-13-18(32)5-6-24(17)44-25-16-22(30(33,34)35)23(31)15-21(25)27(40)37-20-7-10-36-26(14-20)46(42,43)38-19-8-11-39(12-9-19)28(41)45-29(2,3)4/h5-7,10,13-16,19,38H,8-9,11-12H2,1-4H3,(H,36,37,40)
InChIKeyWHQSSKONQNXGCN-UHFFFAOYSA-N
XLogP6.92
TPSA126.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 56.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

5-chloro-N-[2-[[(3S)-1-ethylpyrrolidin-3-yl]sulfamoyl]-4-pyridinyl]-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzamide
CID 176866222
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
5-chloro-2-(7-fluoro-3,4-dihydro-2H-chromen-4-yl)-N-(2-sulfamoyl-4-pyridinyl)-4-(trifluoromethyl)benzamide
CID 175481939
methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
tert-butyl 4-[4-[(3-chloro-4-methylphenyl)carbamoyl]-1-(4-fluorophenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350660
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
2-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenoxy]ethyl imidazole-1-carboxylate
CID 162720966
tert-butyl 4-[4-fluoro-2-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118483512
N-(3-carbamoylphenyl)-4,5-dichloro-2-(4-fluoro-2-methylphenoxy)benzamide
CID 137406555
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-[[5-(4-fluorophenyl)sulfonyl-2-propylphenyl]sulfonylamino]piperidine-1-carboxylate
CID 57430429

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate (CID 176866190) is tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate is Cc1cc(F)ccc1Oc1cc(C(F)(F)F)c(Cl)cc1C(=O)Nc1ccnc(S(=O)(=O)NC2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is WHQSSKONQNXGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF4N4O6S/c1-17-13-18(32)5-6-24(17)44-25-16-22(30(33,34)35)23(31)15-21(25)27(40)37-20-7-10-36-26(14-20)46(42,43)38-19-8-11-39(12-9-19)28(41)45-29(2,3)4/h5-7,10,13-16,19,38H,8-9,11-12H2,1-4H3,(H,36,37,40).
What are the key properties of tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 687.11 g/mol, XLogP of 6.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[[5-chloro-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 176866190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).