(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

C24H28F3N5O4 — CID 135329803

IUPAC(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33)/t16-/m1/s1
InChIKeyAUICBKVLVJRPLL-MRXNPFEDSA-N
MW507.51 g/mol
LogP3.38
Rot. Bonds6

About (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate

(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 135329803) has the molecular formula C24H28F3N5O4 and a molecular weight of 507.51 g/mol. Its IUPAC name is (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
PubChem CID135329803
Molecular FormulaC24H28F3N5O4
Molecular Weight507.51 g/mol
Exact Mass507.21
IUPAC Name(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1
InChIInChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33)/t16-/m1/s1
InChIKeyAUICBKVLVJRPLL-MRXNPFEDSA-N
XLogP3.38
TPSA101.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-carbamoyl-3-pyridinyl) 4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carboxylate
CID 135320955
5-[4-[[4-propan-2-yloxy-2-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 158188574
(5-carbamoyl-3-pyridinyl) (2R)-2-ethynyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 142430058
5-[4-(2-phenylethyl)azepane-1-carbonyl]oxypyridine-3-carboxylic acid
CID 59143945
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-(morpholin-4-ylmethyl)-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 122530048
[4-methyl-3-(morpholin-4-ylmethyl)-5-(trifluoromethoxy)phenyl] carbamate
CID 175535897
[6-[(2S)-2-methylpiperidin-1-yl]-3-pyridinyl] carbamate
CID 174191038
2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
CID 70960747
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-methoxy-4-morpholin-4-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657184
5-[[(5S)-5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]pyridine-3-carboxamide
CID 123214019
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[(2-chloro-4-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71657394
sodium;1,1,1,3,3,3-hexafluoropropan-2-yl 4-[[4-methyl-2-[2-methyl-1-[1-(2-methylpropanoyloxy)ethoxy]-1-oxopropan-2-yl]oxyphenyl]methyl]piperazine-1-carboxylate;2-[2-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]-5-methylphenoxy]-2-methylpropanoate
CID 159048915

Frequently Asked Questions

What is the IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate (CID 135329803) is (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is C[C@@H]1CCCN1c1ccc(CN2CCN(C(=O)Oc3cncc(C(N)=O)c3)CC2)c(OC(F)(F)F)c1.
What is the InChIKey of (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is AUICBKVLVJRPLL-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H28F3N5O4/c1-16-3-2-6-32(16)19-5-4-17(21(12-19)36-24(25,26)27)15-30-7-9-31(10-8-30)23(34)35-20-11-18(22(28)33)13-29-14-20/h4-5,11-14,16H,2-3,6-10,15H2,1H3,(H2,28,33)/t16-/m1/s1.
What are the key properties of (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate?
(5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 507.51 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-carbamoyl-3-pyridinyl) 4-[[4-[(2R)-2-methylpyrrolidin-1-yl]-2-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 135329803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).