tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate

C35H41F4N5O3 — CID 58921530

IUPACtert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(Cc3ccccc3)(NC(=O)NC3CCCC3)c3cc(F)cc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C35H41F4N5O3/c1-33(2,3)47-32(46)44-17-15-43(16-18-44)29-13-14-30(40-23-29)34(22-24-9-5-4-6-10-24,42-31(45)41-28-11-7-8-12-28)25-19-26(35(37,38)39)21-27(36)20-25/h4-6,9-10,13-14,19-21,23,28H,7-8,11-12,15-18,22H2,1-3H3,(H2,41,42,45)
InChIKeyNGCXKQXJLHSZIA-UHFFFAOYSA-N
MW655.74 g/mol
LogP7.02
Rot. Bonds7

About tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate

tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate (PubChem CID 58921530) has the molecular formula C35H41F4N5O3 and a molecular weight of 655.74 g/mol. Its IUPAC name is tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate
PubChem CID58921530
Molecular FormulaC35H41F4N5O3
Molecular Weight655.74 g/mol
Exact Mass655.31
IUPAC Nametert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(Cc3ccccc3)(NC(=O)NC3CCCC3)c3cc(F)cc(C(F)(F)F)c3)nc2)CC1
InChIInChI=1S/C35H41F4N5O3/c1-33(2,3)47-32(46)44-17-15-43(16-18-44)29-13-14-30(40-23-29)34(22-24-9-5-4-6-10-24,42-31(45)41-28-11-7-8-12-28)25-19-26(35(37,38)39)21-27(36)20-25/h4-6,9-10,13-14,19-21,23,28H,7-8,11-12,15-18,22H2,1-3H3,(H2,41,42,45)
InChIKeyNGCXKQXJLHSZIA-UHFFFAOYSA-N
XLogP7.02
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.74
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate (CID 58921530) is tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(Cc3ccccc3)(NC(=O)NC3CCCC3)c3cc(F)cc(C(F)(F)F)c3)nc2)CC1.
What is the InChIKey of tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate?
The InChIKey is NGCXKQXJLHSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N5O3/c1-33(2,3)47-32(46)44-17-15-43(16-18-44)29-13-14-30(40-23-29)34(22-24-9-5-4-6-10-24,42-31(45)41-28-11-7-8-12-28)25-19-26(35(37,38)39)21-27(36)20-25/h4-6,9-10,13-14,19-21,23,28H,7-8,11-12,15-18,22H2,1-3H3,(H2,41,42,45).
What are the key properties of tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate?
tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate has a molecular weight of 655.74 g/mol, XLogP of 7.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[1-(cyclopentylcarbamoylamino)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 58921530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).