N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen

C21H25F4N3O — CID 145336526

IUPACN-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
SMILESC[C@H]1C[C@@H](NC(=O)C2CC(F)(F)C2)CN(c2ccc(C(F)F)c3ncccc23)C1.[H][H]
InChIInChI=1S/C21H23F4N3O.H2/c1-12-7-14(27-20(29)13-8-21(24,25)9-13)11-28(10-12)17-5-4-16(19(22)23)18-15(17)3-2-6-26-18;/h2-6,12-14,19H,7-11H2,1H3,(H,27,29);1H/t12-,14+;/m0./s1
InChIKeyRMTAHYCESGGHNO-DSHXVJGRSA-N
MW411.44 g/mol
LogP4.79
Rot. Bonds4

About N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen

N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen (PubChem CID 145336526) has the molecular formula C21H25F4N3O and a molecular weight of 411.44 g/mol. Its IUPAC name is N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
PubChem CID145336526
Molecular FormulaC21H25F4N3O
Molecular Weight411.44 g/mol
Exact Mass411.19
IUPAC NameN-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen
SMILESC[C@H]1C[C@@H](NC(=O)C2CC(F)(F)C2)CN(c2ccc(C(F)F)c3ncccc23)C1.[H][H]
InChIInChI=1S/C21H23F4N3O.H2/c1-12-7-14(27-20(29)13-8-21(24,25)9-13)11-28(10-12)17-5-4-16(19(22)23)18-15(17)3-2-6-26-18;/h2-6,12-14,19H,7-11H2,1H3,(H,27,29);1H/t12-,14+;/m0./s1
InChIKeyRMTAHYCESGGHNO-DSHXVJGRSA-N
XLogP4.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen?
The IUPAC name of N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen (CID 145336526) is N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen is C[C@H]1C[C@@H](NC(=O)C2CC(F)(F)C2)CN(c2ccc(C(F)F)c3ncccc23)C1.[H][H].
What is the InChIKey of N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen?
The InChIKey is RMTAHYCESGGHNO-DSHXVJGRSA-N. The full InChI is InChI=1S/C21H23F4N3O.H2/c1-12-7-14(27-20(29)13-8-21(24,25)9-13)11-28(10-12)17-5-4-16(19(22)23)18-15(17)3-2-6-26-18;/h2-6,12-14,19H,7-11H2,1H3,(H,27,29);1H/t12-,14+;/m0./s1.
What are the key properties of N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen?
N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen has a molecular weight of 411.44 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-[8-(difluoromethyl)quinolin-5-yl]-5-methylpiperidin-3-yl]-3,3-difluorocyclobutane-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 145336526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).