N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide

C22H31FN2O4 — CID 144954139

IUPACN-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@H](O)CO)C1CC=C(c2ccc(OCC3CCNCC3)cc2F)CC1
InChIInChI=1S/C22H31FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5-6,11,15,17-18,24,26-27H,2-4,7-10,12-14H2,(H,25,28)/t17?,18-/m1/s1
InChIKeyUPTOAJSLFQDZHE-QRWMCTBCSA-N
MW406.50 g/mol
LogP1.86
Rot. Bonds8

About N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide

N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide (PubChem CID 144954139) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide
PubChem CID144954139
Molecular FormulaC22H31FN2O4
Molecular Weight406.50 g/mol
Exact Mass406.23
IUPAC NameN-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide
SMILESO=C(NC[C@@H](O)CO)C1CC=C(c2ccc(OCC3CCNCC3)cc2F)CC1
InChIInChI=1S/C22H31FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5-6,11,15,17-18,24,26-27H,2-4,7-10,12-14H2,(H,25,28)/t17?,18-/m1/s1
InChIKeyUPTOAJSLFQDZHE-QRWMCTBCSA-N
XLogP1.86
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 51.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide (CID 144954139) is N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide is O=C(NC[C@@H](O)CO)C1CC=C(c2ccc(OCC3CCNCC3)cc2F)CC1.
What is the InChIKey of N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is UPTOAJSLFQDZHE-QRWMCTBCSA-N. The full InChI is InChI=1S/C22H31FN2O4/c23-21-11-19(29-14-15-7-9-24-10-8-15)5-6-20(21)16-1-3-17(4-2-16)22(28)25-12-18(27)13-26/h1,5-6,11,15,17-18,24,26-27H,2-4,7-10,12-14H2,(H,25,28)/t17?,18-/m1/s1.
What are the key properties of N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide?
N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 1.86, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2,3-dihydroxypropyl]-4-[2-fluoro-4-(piperidin-4-ylmethoxy)phenyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 144954139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).