(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide

C23H24Cl2F2N2O2 — CID 42642468

IUPAC(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
SMILESCO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H24Cl2F2N2O2/c1-31-23(15-5-8-19(26)20(27)11-15)9-10-28-12-17(23)22(30)29(16-6-7-16)13-14-3-2-4-18(24)21(14)25/h2-5,8,11,16-17,28H,6-7,9-10,12-13H2,1H3/t17-,23+/m1/s1
InChIKeyZTTKITGIVFURMY-HXOBKFHXSA-N
MW469.36 g/mol
LogP4.91
Rot. Bonds6

About (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide (PubChem CID 42642468) has the molecular formula C23H24Cl2F2N2O2 and a molecular weight of 469.36 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
PubChem CID42642468
Molecular FormulaC23H24Cl2F2N2O2
Molecular Weight469.36 g/mol
Exact Mass468.12
IUPAC Name(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
SMILESCO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C23H24Cl2F2N2O2/c1-31-23(15-5-8-19(26)20(27)11-15)9-10-28-12-17(23)22(30)29(16-6-7-16)13-14-3-2-4-18(24)21(14)25/h2-5,8,11,16-17,28H,6-7,9-10,12-13H2,1H3/t17-,23+/m1/s1
InChIKeyZTTKITGIVFURMY-HXOBKFHXSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide (CID 42642468) is (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide is CO[C@]1(c2ccc(F)c(F)c2)CCNC[C@@H]1C(=O)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide?
The InChIKey is ZTTKITGIVFURMY-HXOBKFHXSA-N. The full InChI is InChI=1S/C23H24Cl2F2N2O2/c1-31-23(15-5-8-19(26)20(27)11-15)9-10-28-12-17(23)22(30)29(16-6-7-16)13-14-3-2-4-18(24)21(14)25/h2-5,8,11,16-17,28H,6-7,9-10,12-13H2,1H3/t17-,23+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide has a molecular weight of 469.36 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide is sourced from PubChem (CID 42642468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).