[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate

C20H21F4N3O2 — CID 134543549

IUPAC[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1
InChIInChI=1S/C20H21F4N3O2/c21-18(22)15-3-1-14(2-4-15)12-29-19(28)27-10-7-16(20(23,24)13-27)11-26-17-5-8-25-9-6-17/h1-6,8-9,16,18H,7,10-13H2,(H,25,26)/t16-/m1/s1
InChIKeyLTBUOXJMOYORAU-MRXNPFEDSA-N
MW411.40 g/mol
LogP4.73
Rot. Bonds6

About [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate

[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543549) has the molecular formula C20H21F4N3O2 and a molecular weight of 411.40 g/mol. Its IUPAC name is [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543549
Molecular FormulaC20H21F4N3O2
Molecular Weight411.40 g/mol
Exact Mass411.16
IUPAC Name[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1
InChIInChI=1S/C20H21F4N3O2/c21-18(22)15-3-1-14(2-4-15)12-29-19(28)27-10-7-16(20(23,24)13-27)11-26-17-5-8-25-9-6-17/h1-6,8-9,16,18H,7,10-13H2,(H,25,26)/t16-/m1/s1
InChIKeyLTBUOXJMOYORAU-MRXNPFEDSA-N
XLogP4.73
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate (CID 134543549) is [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(C(F)F)cc1)N1CC[C@H](CNc2ccncc2)C(F)(F)C1.
What is the InChIKey of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is LTBUOXJMOYORAU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21F4N3O2/c21-18(22)15-3-1-14(2-4-15)12-29-19(28)27-10-7-16(20(23,24)13-27)11-26-17-5-8-25-9-6-17/h1-6,8-9,16,18H,7,10-13H2,(H,25,26)/t16-/m1/s1.
What are the key properties of [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate?
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 411.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyridin-4-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).