4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide

C19H21ClF2N4O3 — CID 121399859

IUPAC4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(CF)cn1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C19H21ClF2N4O3/c20-14-7-13(15(28)11-27)10-24-17(14)19(22)3-5-26(6-4-19)18(29)25-16-2-1-12(8-21)9-23-16/h1-2,7,9-10,15,27-28H,3-6,8,11H2,(H,23,25,29)/t15-/m0/s1
InChIKeyCBPHJCGOUBYCHY-HNNXBMFYSA-N
MW426.85 g/mol
LogP3.12
Rot. Bonds5

About 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide

4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (PubChem CID 121399859) has the molecular formula C19H21ClF2N4O3 and a molecular weight of 426.85 g/mol. Its IUPAC name is 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
PubChem CID121399859
Molecular FormulaC19H21ClF2N4O3
Molecular Weight426.85 g/mol
Exact Mass426.13
IUPAC Name4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(CF)cn1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1
InChIInChI=1S/C19H21ClF2N4O3/c20-14-7-13(15(28)11-27)10-24-17(14)19(22)3-5-26(6-4-19)18(29)25-16-2-1-12(8-21)9-23-16/h1-2,7,9-10,15,27-28H,3-6,8,11H2,(H,23,25,29)/t15-/m0/s1
InChIKeyCBPHJCGOUBYCHY-HNNXBMFYSA-N
XLogP3.12
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.85
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide (CID 121399859) is 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide is O=C(Nc1ccc(CF)cn1)N1CCC(F)(c2ncc([C@@H](O)CO)cc2Cl)CC1.
What is the InChIKey of 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
The InChIKey is CBPHJCGOUBYCHY-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O3/c20-14-7-13(15(28)11-27)10-24-17(14)19(22)3-5-26(6-4-19)18(29)25-16-2-1-12(8-21)9-23-16/h1-2,7,9-10,15,27-28H,3-6,8,11H2,(H,23,25,29)/t15-/m0/s1.
What are the key properties of 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide?
4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide has a molecular weight of 426.85 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]-2-pyridinyl]-4-fluoro-N-[5-(fluoromethyl)-2-pyridinyl]piperidine-1-carboxamide is sourced from PubChem (CID 121399859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).