(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C18H19ClF2N4O2 — CID 134543515

IUPAC(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C18H19ClF2N4O2/c19-15-4-2-13(3-5-15)11-27-17(26)25-9-6-14(18(20,21)12-25)10-24-16-22-7-1-8-23-16/h1-5,7-8,14H,6,9-12H2,(H,22,23,24)/t14-/m1/s1
InChIKeyGVRZPWLTTJPNRY-CQSZACIVSA-N
MW396.83 g/mol
LogP3.84
Rot. Bonds5

About (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 134543515) has the molecular formula C18H19ClF2N4O2 and a molecular weight of 396.83 g/mol. Its IUPAC name is (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID134543515
Molecular FormulaC18H19ClF2N4O2
Molecular Weight396.83 g/mol
Exact Mass396.12
IUPAC Name(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1
InChIInChI=1S/C18H19ClF2N4O2/c19-15-4-2-13(3-5-15)11-27-17(26)25-9-6-14(18(20,21)12-25)10-24-16-22-7-1-8-23-16/h1-5,7-8,14H,6,9-12H2,(H,22,23,24)/t14-/m1/s1
InChIKeyGVRZPWLTTJPNRY-CQSZACIVSA-N
XLogP3.84
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rislenemdaz
CID 11394238
4-Methylbenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9881090
Benzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 9923385
Benzyl 4-[(pyrimidin-4-ylamino)methyl]piperidine-1-carboxylate
CID 10268255
4-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 10269028
1-Piperidinecarboxylic acid, 3-fluoro-4-((2-pyrimidinylamino)methyl)-, (4-methylphenyl)methyl ester, (3R,4S)-
CID 11462488
((+/-)-1-Phenethyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109389
(4-methylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 124107516
(4-ethylphenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 134543785
[4-(difluoromethyl)phenyl]methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
CID 139530278
Phenethyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109388
2-Fluorobenzyl 4-[(2-pyrimidinylamino)methyl]-1-piperidinecarboxylate
CID 16109391

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 134543515) is (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is O=C(OCc1ccc(Cl)cc1)N1CC[C@H](CNc2ncccn2)C(F)(F)C1.
What is the InChIKey of (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is GVRZPWLTTJPNRY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClF2N4O2/c19-15-4-2-13(3-5-15)11-27-17(26)25-9-6-14(18(20,21)12-25)10-24-16-22-7-1-8-23-16/h1-5,7-8,14H,6,9-12H2,(H,22,23,24)/t14-/m1/s1.
What are the key properties of (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
(4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 396.83 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl (4R)-3,3-difluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134543515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).