(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide

C21H31F2N3O3 — CID 100613737

IUPAC(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide
SMILESCOc1ccccc1[C@H](CNC(=O)[C@@H]1COCCN1CC(F)F)N1CCCCC1
InChIInChI=1S/C21H31F2N3O3/c1-28-19-8-4-3-7-16(19)17(25-9-5-2-6-10-25)13-24-21(27)18-15-29-12-11-26(18)14-20(22)23/h3-4,7-8,17-18,20H,2,5-6,9-15H2,1H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyNMTCCWXTCKUENO-ROUUACIJSA-N
MW411.49 g/mol
LogP2.30
Rot. Bonds8

About (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide

(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide (PubChem CID 100613737) has the molecular formula C21H31F2N3O3 and a molecular weight of 411.49 g/mol. Its IUPAC name is (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide
PubChem CID100613737
Molecular FormulaC21H31F2N3O3
Molecular Weight411.49 g/mol
Exact Mass411.23
IUPAC Name(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide
SMILESCOc1ccccc1[C@H](CNC(=O)[C@@H]1COCCN1CC(F)F)N1CCCCC1
InChIInChI=1S/C21H31F2N3O3/c1-28-19-8-4-3-7-16(19)17(25-9-5-2-6-10-25)13-24-21(27)18-15-29-12-11-26(18)14-20(22)23/h3-4,7-8,17-18,20H,2,5-6,9-15H2,1H3,(H,24,27)/t17-,18-/m0/s1
InChIKeyNMTCCWXTCKUENO-ROUUACIJSA-N
XLogP2.30
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclobutanecarboxamide
CID 30522180
(2R)-1-(cyclohexanecarbonyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]pyrrolidine-2-carboxamide
CID 95761647
1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-3-(oxan-4-yl)urea
CID 110622092
N-[2-(2-methoxyphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide
CID 112504090
3-amino-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119830666
(3R)-N-[(2R)-2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-4-(2,2,2-trifluoroethyl)morpholine-3-carboxamide
CID 124726723
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43044922
1-[2-(2-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(2-methylpropyl)urea
CID 110622101
1-(2-methoxyphenyl)-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 17497858
N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-2-(methylamino)acetamide
CID 120703941
1-[4-(difluoromethoxy)phenyl]-3-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]urea
CID 55695296
2-(2-fluorophenyl)-N-[(2S)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 34936220

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide (CID 100613737) is (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide is COc1ccccc1[C@H](CNC(=O)[C@@H]1COCCN1CC(F)F)N1CCCCC1.
What is the InChIKey of (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide?
The InChIKey is NMTCCWXTCKUENO-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31F2N3O3/c1-28-19-8-4-3-7-16(19)17(25-9-5-2-6-10-25)13-24-21(27)18-15-29-12-11-26(18)14-20(22)23/h3-4,7-8,17-18,20H,2,5-6,9-15H2,1H3,(H,24,27)/t17-,18-/m0/s1.
What are the key properties of (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide?
(3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide has a molecular weight of 411.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2,2-difluoroethyl)-N-[(2R)-2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]morpholine-3-carboxamide is sourced from PubChem (CID 100613737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).