(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

C17H29F2N3O2 — CID 124883625

IUPAC(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCN(CC(F)F)CC1)[C@@H]1CCCN1C1CCOCC1
InChIInChI=1S/C17H29F2N3O2/c18-16(19)12-21-8-3-13(4-9-21)20-17(23)15-2-1-7-22(15)14-5-10-24-11-6-14/h13-16H,1-12H2,(H,20,23)/t15-/m0/s1
InChIKeyXIEAFMRCKPEDGI-HNNXBMFYSA-N
MW345.43 g/mol
LogP1.48
Rot. Bonds5

About (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide

(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide (PubChem CID 124883625) has the molecular formula C17H29F2N3O2 and a molecular weight of 345.43 g/mol. Its IUPAC name is (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
PubChem CID124883625
Molecular FormulaC17H29F2N3O2
Molecular Weight345.43 g/mol
Exact Mass345.22
IUPAC Name(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
SMILESO=C(NC1CCN(CC(F)F)CC1)[C@@H]1CCCN1C1CCOCC1
InChIInChI=1S/C17H29F2N3O2/c18-16(19)12-21-8-3-13(4-9-21)20-17(23)15-2-1-7-22(15)14-5-10-24-11-6-14/h13-16H,1-12H2,(H,20,23)/t15-/m0/s1
InChIKeyXIEAFMRCKPEDGI-HNNXBMFYSA-N
XLogP1.48
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 124883627
(2R)-1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51980114
1-(oxan-4-yl)pyrrolidine-2-carboxylic acid
CID 51063851
N-[4-(2-hydroxyethyl)phenyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 84599579
[1-(oxan-4-yl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 61176841
2-methyl-1-[1-(oxan-4-yl)pyrrolidin-2-yl]prop-2-en-1-one
CID 91452980
1-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidine-2-carboxylic acid
CID 61020449
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 47086866
1-[(2R)-2-cyclohexyl-1-hydroxypropan-2-yl]-3-[1-(2,2-difluoroethyl)piperidin-4-yl]urea
CID 97222998
4-cyclopentyl-N-[1-(2-phenylethyl)piperidin-4-yl]morpholine-3-carboxamide
CID 136537790
1-(2,2-difluoroethyl)-N-[(2S,3R)-3-morpholin-4-ylbutan-2-yl]piperidin-4-amine
CID 97231653
(2R)-N-[(3-hydroxy-2-pyridinyl)methyl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide
CID 124739174

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide (CID 124883625) is (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide is O=C(NC1CCN(CC(F)F)CC1)[C@@H]1CCCN1C1CCOCC1.
What is the InChIKey of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
The InChIKey is XIEAFMRCKPEDGI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29F2N3O2/c18-16(19)12-21-8-3-13(4-9-21)20-17(23)15-2-1-7-22(15)14-5-10-24-11-6-14/h13-16H,1-12H2,(H,20,23)/t15-/m0/s1.
What are the key properties of (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide?
(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide has a molecular weight of 345.43 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-(oxan-4-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 124883625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).