1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C28H30F3N7O2 — CID 23648147

IUPAC1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12
InChIInChI=1S/C28H30F3N7O2/c29-28(30,31)25-16-23(38(34-25)20-7-8-24-21(15-20)26(32)35-40-24)27(39)33-19-9-13-37(14-10-19)22-6-2-1-5-18(22)17-36-11-3-4-12-36/h1-2,5-8,15-16,19H,3-4,9-14,17H2,(H2,32,35)(H,33,39)
InChIKeyPSPGVVDGXOYNRQ-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.61
Rot. Bonds6

About 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 23648147) has the molecular formula C28H30F3N7O2 and a molecular weight of 553.59 g/mol. Its IUPAC name is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID23648147
Molecular FormulaC28H30F3N7O2
Molecular Weight553.59 g/mol
Exact Mass553.24
IUPAC Name1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESNc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12
InChIInChI=1S/C28H30F3N7O2/c29-28(30,31)25-16-23(38(34-25)20-7-8-24-21(15-20)26(32)35-40-24)27(39)33-19-9-13-37(14-10-19)22-6-2-1-5-18(22)17-36-11-3-4-12-36/h1-2,5-8,15-16,19H,3-4,9-14,17H2,(H2,32,35)(H,33,39)
InChIKeyPSPGVVDGXOYNRQ-UHFFFAOYSA-N
XLogP4.61
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 23648147) is 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCCC4)CC3)cc12.
What is the InChIKey of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is PSPGVVDGXOYNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N7O2/c29-28(30,31)25-16-23(38(34-25)20-7-8-24-21(15-20)26(32)35-40-24)27(39)33-19-9-13-37(14-10-19)22-6-2-1-5-18(22)17-36-11-3-4-12-36/h1-2,5-8,15-16,19H,3-4,9-14,17H2,(H2,32,35)(H,33,39).
What are the key properties of 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 553.59 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-1,2-benzoxazol-5-yl)-N-[1-[2-(pyrrolidin-1-ylmethyl)phenyl]piperidin-4-yl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 23648147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).