[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C35H41F6N5O5 — CID 24784820

IUPAC[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H41F6N5O5/c1-44-12-6-22(7-13-44)23-8-14-45(15-9-23)30(47)28(20-21-18-25(34(36,37)38)29(42)26(19-21)35(39,40)41)50-32(49)46-16-10-33(11-17-46)24-4-2-3-5-27(24)43-31(48)51-33/h2-5,18-19,22-23,28H,6-17,20,42H2,1H3,(H,43,48)/t28-/m1/s1
InChIKeyVNIKKAXQZLXEQZ-MUUNZHRXSA-N
MW725.73 g/mol
LogP6.49
Rot. Bonds5

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 24784820) has the molecular formula C35H41F6N5O5 and a molecular weight of 725.73 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
PubChem CID24784820
Molecular FormulaC35H41F6N5O5
Molecular Weight725.73 g/mol
Exact Mass725.30
IUPAC Name[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
SMILESCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
InChIInChI=1S/C35H41F6N5O5/c1-44-12-6-22(7-13-44)23-8-14-45(15-9-23)30(47)28(20-21-18-25(34(36,37)38)29(42)26(19-21)35(39,40)41)50-32(49)46-16-10-33(11-17-46)24-4-2-3-5-27(24)43-31(48)51-33/h2-5,18-19,22-23,28H,6-17,20,42H2,1H3,(H,43,48)/t28-/m1/s1
InChIKeyVNIKKAXQZLXEQZ-MUUNZHRXSA-N
XLogP6.49
TPSA117.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.73
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 24784820) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.
What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
The InChIKey is VNIKKAXQZLXEQZ-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H41F6N5O5/c1-44-12-6-22(7-13-44)23-8-14-45(15-9-23)30(47)28(20-21-18-25(34(36,37)38)29(42)26(19-21)35(39,40)41)50-32(49)46-16-10-33(11-17-46)24-4-2-3-5-27(24)43-31(48)51-33/h2-5,18-19,22-23,28H,6-17,20,42H2,1H3,(H,43,48)/t28-/m1/s1.
What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?
[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 725.73 g/mol, XLogP of 6.49, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 24784820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).