cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

C20H20Cl2N4O3 — CID 167295181

IUPACcis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)[C@H]2C[C@H]2C(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N4O3/c21-12-3-1-11(2-4-12)17-10-25(19(27)14-8-15(14)20(28)29)5-6-26(17)18-16(23)7-13(22)9-24-18/h1-4,7,9,14-15,17H,5-6,8,10,23H2,(H,28,29)/t14-,15+,17?/m0/s1
InChIKeyUJEBKBZZUZSGCC-BTPDTDQASA-N
MW435.31 g/mol
LogP3.08
Rot. Bonds4

About cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 167295181) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID167295181
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Namecis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESNc1cc(Cl)cnc1N1CCN(C(=O)[C@H]2C[C@H]2C(=O)O)CC1c1ccc(Cl)cc1
InChIInChI=1S/C20H20Cl2N4O3/c21-12-3-1-11(2-4-12)17-10-25(19(27)14-8-15(14)20(28)29)5-6-26(17)18-16(23)7-13(22)9-24-18/h1-4,7,9,14-15,17H,5-6,8,10,23H2,(H,28,29)/t14-,15+,17?/m0/s1
InChIKeyUJEBKBZZUZSGCC-BTPDTDQASA-N
XLogP3.08
TPSA99.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 167295181) is cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is Nc1cc(Cl)cnc1N1CCN(C(=O)[C@H]2C[C@H]2C(=O)O)CC1c1ccc(Cl)cc1.
What is the InChIKey of cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is UJEBKBZZUZSGCC-BTPDTDQASA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c21-12-3-1-11(2-4-12)17-10-25(19(27)14-8-15(14)20(28)29)5-6-26(17)18-16(23)7-13(22)9-24-18/h1-4,7,9,14-15,17H,5-6,8,10,23H2,(H,28,29)/t14-,15+,17?/m0/s1.
What are the key properties of cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 435.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[4-(3-amino-5-chloro-2-pyridinyl)-3-(4-chlorophenyl)piperazine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 167295181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).