1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide

C30H34F3N5O4 — CID 175681772

IUPAC1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)C4CCN(C(C)=O)CC4)C(F)(F)F)cc3)c([C@@H]3CCOC3)c2n1
InChIInChI=1S/C30H34F3N5O4/c1-18(39)38-13-10-20(11-14-38)29(40)37(2)28(30(31,32)33)19-4-6-22(7-5-19)35-24-16-34-23-8-9-25(41-3)36-27(23)26(24)21-12-15-42-17-21/h4-9,16,20-21,28,35H,10-15,17H2,1-3H3/t21-,28+/m1/s1
InChIKeyXFIPLVLDPNFDCD-PIKZIKFNSA-N
MW585.63 g/mol
LogP5.21
Rot. Bonds7

About 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide

1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (PubChem CID 175681772) has the molecular formula C30H34F3N5O4 and a molecular weight of 585.63 g/mol. Its IUPAC name is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
PubChem CID175681772
Molecular FormulaC30H34F3N5O4
Molecular Weight585.63 g/mol
Exact Mass585.26
IUPAC Name1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide
SMILESCOc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)C4CCN(C(C)=O)CC4)C(F)(F)F)cc3)c([C@@H]3CCOC3)c2n1
InChIInChI=1S/C30H34F3N5O4/c1-18(39)38-13-10-20(11-14-38)29(40)37(2)28(30(31,32)33)19-4-6-22(7-5-19)35-24-16-34-23-8-9-25(41-3)36-27(23)26(24)21-12-15-42-17-21/h4-9,16,20-21,28,35H,10-15,17H2,1-3H3/t21-,28+/m1/s1
InChIKeyXFIPLVLDPNFDCD-PIKZIKFNSA-N
XLogP5.21
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.63
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide (CID 175681772) is 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is COc1ccc2ncc(Nc3ccc([C@H](N(C)C(=O)C4CCN(C(C)=O)CC4)C(F)(F)F)cc3)c([C@@H]3CCOC3)c2n1.
What is the InChIKey of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
The InChIKey is XFIPLVLDPNFDCD-PIKZIKFNSA-N. The full InChI is InChI=1S/C30H34F3N5O4/c1-18(39)38-13-10-20(11-14-38)29(40)37(2)28(30(31,32)33)19-4-6-22(7-5-19)35-24-16-34-23-8-9-25(41-3)36-27(23)26(24)21-12-15-42-17-21/h4-9,16,20-21,28,35H,10-15,17H2,1-3H3/t21-,28+/m1/s1.
What are the key properties of 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide?
1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide has a molecular weight of 585.63 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-methyl-N-[(1S)-2,2,2-trifluoro-1-[4-[[6-methoxy-4-[(3S)-oxolan-3-yl]-1,5-naphthyridin-3-yl]amino]phenyl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 175681772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).