N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

C22H29F2N5O — CID 53188742

IUPACN-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)cc3F)CC2)ncn1
InChIInChI=1S/C22H29F2N5O/c1-2-9-25-20-13-21(28-15-27-20)29-10-7-16(8-11-29)3-6-22(30)26-14-17-4-5-18(23)12-19(17)24/h4-5,12-13,15-16H,2-3,6-11,14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyMIOZUTCYVLPIMY-UHFFFAOYSA-N
MW417.50 g/mol
LogP3.89
Rot. Bonds9

About N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide

N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (PubChem CID 53188742) has the molecular formula C22H29F2N5O and a molecular weight of 417.50 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
PubChem CID53188742
Molecular FormulaC22H29F2N5O
Molecular Weight417.50 g/mol
Exact Mass417.23
IUPAC NameN-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide
SMILESCCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)cc3F)CC2)ncn1
InChIInChI=1S/C22H29F2N5O/c1-2-9-25-20-13-21(28-15-27-20)29-10-7-16(8-11-29)3-6-22(30)26-14-17-4-5-18(23)12-19(17)24/h4-5,12-13,15-16H,2-3,6-11,14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyMIOZUTCYVLPIMY-UHFFFAOYSA-N
XLogP3.89
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide (CID 53188742) is N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is CCCNc1cc(N2CCC(CCC(=O)NCc3ccc(F)cc3F)CC2)ncn1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
The InChIKey is MIOZUTCYVLPIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O/c1-2-9-25-20-13-21(28-15-27-20)29-10-7-16(8-11-29)3-6-22(30)26-14-17-4-5-18(23)12-19(17)24/h4-5,12-13,15-16H,2-3,6-11,14H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide?
N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide has a molecular weight of 417.50 g/mol, XLogP of 3.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-3-[1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl]propanamide is sourced from PubChem (CID 53188742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).