tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

C25H27ClF4N4O5 — CID 163263586

IUPACtert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H27ClF4N4O5/c1-24(2,3)39-23(37)34-12-15(32-21(35)13-38-17-5-6-18(26)19(27)9-17)4-7-20(34)22(36)33-16-8-14(10-31-11-16)25(28,29)30/h5-6,8-11,15,20H,4,7,12-13H2,1-3H3,(H,32,35)(H,33,36)/t15-,20+/m0/s1
InChIKeyZBRBHPRVQVRGII-MGPUTAFESA-N
MW574.96 g/mol
LogP4.79
Rot. Bonds6

About tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 163263586) has the molecular formula C25H27ClF4N4O5 and a molecular weight of 574.96 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID163263586
Molecular FormulaC25H27ClF4N4O5
Molecular Weight574.96 g/mol
Exact Mass574.16
IUPAC Nametert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cncc(C(F)(F)F)c1
InChIInChI=1S/C25H27ClF4N4O5/c1-24(2,3)39-23(37)34-12-15(32-21(35)13-38-17-5-6-18(26)19(27)9-17)4-7-20(34)22(36)33-16-8-14(10-31-11-16)25(28,29)30/h5-6,8-11,15,20H,4,7,12-13H2,1-3H3,(H,32,35)(H,33,36)/t15-,20+/m0/s1
InChIKeyZBRBHPRVQVRGII-MGPUTAFESA-N
XLogP4.79
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.96
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263530
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 175510690
tert-butyl 5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[6-(trifluoromethyl)pyrazin-2-yl]carbamoyl]piperidine-1-carboxylate
CID 175510724
tert-butyl (2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 163263486
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[2-(trifluoromethoxy)ethoxycarbamoyl]piperidine-1-carboxylate
CID 175510815
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[[3-(trifluoromethoxy)cyclobutanecarbonyl]amino]carbamoyl]piperidine-1-carboxylate
CID 175746243
tert-butyl (2S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 175510704
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-methyl-N-[6-(trifluoromethyl)pyrazin-2-yl]piperidine-2-carboxamide
CID 175510721
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278
tert-butyl 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-methoxypiperidine-1-carboxylate
CID 139517661
tert-butyl 3-[[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]methyl]pyrrolidine-1-carboxylate
CID 155069109
(2R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 170342532

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 163263586) is tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)COc2ccc(Cl)c(F)c2)CC[C@@H]1C(=O)Nc1cncc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is ZBRBHPRVQVRGII-MGPUTAFESA-N. The full InChI is InChI=1S/C25H27ClF4N4O5/c1-24(2,3)39-23(37)34-12-15(32-21(35)13-38-17-5-6-18(26)19(27)9-17)4-7-20(34)22(36)33-16-8-14(10-31-11-16)25(28,29)30/h5-6,8-11,15,20H,4,7,12-13H2,1-3H3,(H,32,35)(H,33,36)/t15-,20+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 574.96 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 163263586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).