tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

C26H31F3N4O4 — CID 164750184

IUPACtert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(C(F)(F)F)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N4O4/c1-15-6-11-20(17-7-9-18(10-8-17)26(27,28)29)33(14-15)23(35)22(34)31-19-12-16(2)21(30-13-19)32-24(36)37-25(3,4)5/h7-10,12-13,15,20H,6,11,14H2,1-5H3,(H,31,34)(H,30,32,36)/t15-,20+/m0/s1
InChIKeyLQWXLWOZFBOQFE-MGPUTAFESA-N
MW520.55 g/mol
LogP5.69
Rot. Bonds3

About tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate

tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (PubChem CID 164750184) has the molecular formula C26H31F3N4O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
PubChem CID164750184
Molecular FormulaC26H31F3N4O4
Molecular Weight520.55 g/mol
Exact Mass520.23
IUPAC Nametert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate
SMILESCc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(C(F)(F)F)cc2)cnc1NC(=O)OC(C)(C)C
InChIInChI=1S/C26H31F3N4O4/c1-15-6-11-20(17-7-9-18(10-8-17)26(27,28)29)33(14-15)23(35)22(34)31-19-12-16(2)21(30-13-19)32-24(36)37-25(3,4)5/h7-10,12-13,15,20H,6,11,14H2,1-5H3,(H,31,34)(H,30,32,36)/t15-,20+/m0/s1
InChIKeyLQWXLWOZFBOQFE-MGPUTAFESA-N
XLogP5.69
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate (CID 164750184) is tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is Cc1cc(NC(=O)C(=O)N2C[C@@H](C)CC[C@@H]2c2ccc(C(F)(F)F)cc2)cnc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
The InChIKey is LQWXLWOZFBOQFE-MGPUTAFESA-N. The full InChI is InChI=1S/C26H31F3N4O4/c1-15-6-11-20(17-7-9-18(10-8-17)26(27,28)29)33(14-15)23(35)22(34)31-19-12-16(2)21(30-13-19)32-24(36)37-25(3,4)5/h7-10,12-13,15,20H,6,11,14H2,1-5H3,(H,31,34)(H,30,32,36)/t15-,20+/m0/s1.
What are the key properties of tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate?
tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate has a molecular weight of 520.55 g/mol, XLogP of 5.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-5-[[2-[(2R,5S)-5-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-2-oxoacetyl]amino]-2-pyridinyl]carbamate is sourced from PubChem (CID 164750184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).