(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide

C18H20F2N4O — CID 95330628

IUPAC(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ncccn1)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H20F2N4O/c1-12(17(25)23-18-21-7-2-8-22-18)24-9-5-13(6-10-24)14-3-4-15(19)16(20)11-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,21,22,23,25)/t12-/m0/s1
InChIKeyIFYCRIXFIMIBFS-LBPRGKRZSA-N
MW346.38 g/mol
LogP2.96
Rot. Bonds4

About (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide

(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide (PubChem CID 95330628) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
PubChem CID95330628
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide
SMILESC[C@@H](C(=O)Nc1ncccn1)N1CCC(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C18H20F2N4O/c1-12(17(25)23-18-21-7-2-8-22-18)24-9-5-13(6-10-24)14-3-4-15(19)16(20)11-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,21,22,23,25)/t12-/m0/s1
InChIKeyIFYCRIXFIMIBFS-LBPRGKRZSA-N
XLogP2.96
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The IUPAC name of (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide (CID 95330628) is (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The canonical SMILES for (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide is C[C@@H](C(=O)Nc1ncccn1)N1CCC(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide?
The InChIKey is IFYCRIXFIMIBFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F2N4O/c1-12(17(25)23-18-21-7-2-8-22-18)24-9-5-13(6-10-24)14-3-4-15(19)16(20)11-14/h2-4,7-8,11-13H,5-6,9-10H2,1H3,(H,21,22,23,25)/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide?
(2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide has a molecular weight of 346.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(3,4-difluorophenyl)piperidin-1-yl]-N-pyrimidin-2-ylpropanamide is sourced from PubChem (CID 95330628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).