N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide

C19H21F3N4O2 — CID 166049417

IUPACN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ccnc(F)c2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C19H21F3N4O2/c1-13(14-3-2-4-16(11-14)28-18(21)22)24-19(27)26-9-7-25(8-10-26)15-5-6-23-17(20)12-15/h2-6,11-13,18H,7-10H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyNTZKSIILMXIIGO-CYBMUJFWSA-N
MW394.40 g/mol
LogP3.41
Rot. Bonds5

About N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide

N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (PubChem CID 166049417) has the molecular formula C19H21F3N4O2 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
PubChem CID166049417
Molecular FormulaC19H21F3N4O2
Molecular Weight394.40 g/mol
Exact Mass394.16
IUPAC NameN-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide
SMILESC[C@@H](NC(=O)N1CCN(c2ccnc(F)c2)CC1)c1cccc(OC(F)F)c1
InChIInChI=1S/C19H21F3N4O2/c1-13(14-3-2-4-16(11-14)28-18(21)22)24-19(27)26-9-7-25(8-10-26)15-5-6-23-17(20)12-15/h2-6,11-13,18H,7-10H2,1H3,(H,24,27)/t13-/m1/s1
InChIKeyNTZKSIILMXIIGO-CYBMUJFWSA-N
XLogP3.41
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide (CID 166049417) is N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is C[C@@H](NC(=O)N1CCN(c2ccnc(F)c2)CC1)c1cccc(OC(F)F)c1.
What is the InChIKey of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
The InChIKey is NTZKSIILMXIIGO-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H21F3N4O2/c1-13(14-3-2-4-16(11-14)28-18(21)22)24-19(27)26-9-7-25(8-10-26)15-5-6-23-17(20)12-15/h2-6,11-13,18H,7-10H2,1H3,(H,24,27)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide?
N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide has a molecular weight of 394.40 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(difluoromethoxy)phenyl]ethyl]-4-(2-fluoro-4-pyridinyl)piperazine-1-carboxamide is sourced from PubChem (CID 166049417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).