2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide

C23H27F3N4O3 — CID 175704327

IUPAC2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide
SMILESCC(C(N)=O)(c1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C23H27F3N4O3/c1-22(21(27)32,19-7-6-16(10-28-19)33-13-14-4-5-14)30-8-2-3-15(12-30)17-11-29-20(31)9-18(17)23(24,25)26/h6-7,9-11,14-15H,2-5,8,12-13H2,1H3,(H2,27,32)(H,29,31)/t15-,22?/m1/s1
InChIKeyBVYWSIHOFRPLFH-JGHKVMFLSA-N
MW464.49 g/mol
LogP3.16
Rot. Bonds7

About 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide

2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide (PubChem CID 175704327) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide.

Molecular Properties

Compound Name2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide
PubChem CID175704327
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide
SMILESCC(C(N)=O)(c1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2c[nH]c(=O)cc2C(F)(F)F)C1
InChIInChI=1S/C23H27F3N4O3/c1-22(21(27)32,19-7-6-16(10-28-19)33-13-14-4-5-14)30-8-2-3-15(12-30)17-11-29-20(31)9-18(17)23(24,25)26/h6-7,9-11,14-15H,2-5,8,12-13H2,1H3,(H2,27,32)(H,29,31)/t15-,22?/m1/s1
InChIKeyBVYWSIHOFRPLFH-JGHKVMFLSA-N
XLogP3.16
TPSA101.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide?
The IUPAC name of 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide (CID 175704327) is 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide.
What is the SMILES notation for 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide?
The canonical SMILES for 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide is CC(C(N)=O)(c1ccc(OCC2CC2)cn1)N1CCC[C@@H](c2c[nH]c(=O)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide?
The InChIKey is BVYWSIHOFRPLFH-JGHKVMFLSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-22(21(27)32,19-7-6-16(10-28-19)33-13-14-4-5-14)30-8-2-3-15(12-30)17-11-29-20(31)9-18(17)23(24,25)26/h6-7,9-11,14-15H,2-5,8,12-13H2,1H3,(H2,27,32)(H,29,31)/t15-,22?/m1/s1.
What are the key properties of 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide?
2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide has a molecular weight of 464.49 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(cyclopropylmethoxy)-2-pyridinyl]-2-[(3S)-3-[6-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]piperidin-1-yl]propanamide is sourced from PubChem (CID 175704327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).