N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

C23H25ClF3N3O3 — CID 162491609

IUPACN-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)N2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H25ClF3N3O3/c1-21(5-6-21)16-13-15(18(33-2)14-17(16)24)3-4-22(7-8-22)28-20(32)30-11-9-29(10-12-30)19(31)23(25,26)27/h13-14H,5-12H2,1-2H3,(H,28,32)
InChIKeyOUNBFYPDNQXPEE-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.70
Rot. Bonds3

About N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide

N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (PubChem CID 162491609) has the molecular formula C23H25ClF3N3O3 and a molecular weight of 483.92 g/mol. Its IUPAC name is N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
PubChem CID162491609
Molecular FormulaC23H25ClF3N3O3
Molecular Weight483.92 g/mol
Exact Mass483.15
IUPAC NameN-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide
SMILESCOc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)N2CCN(C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C23H25ClF3N3O3/c1-21(5-6-21)16-13-15(18(33-2)14-17(16)24)3-4-22(7-8-22)28-20(32)30-11-9-29(10-12-30)19(31)23(25,26)27/h13-14H,5-12H2,1-2H3,(H,28,32)
InChIKeyOUNBFYPDNQXPEE-UHFFFAOYSA-N
XLogP3.70
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]carbamate
CID 139335591
[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl] carbamate
CID 175065594
4-(2-cyanoacetyl)-N-[1-[2-(3,4-dichlorophenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 139330081
3-[4-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)anilino]acetyl]piperazin-1-yl]azetidine-1-carboxylic acid
CID 90460456
4-(azetidin-3-yl)-N-[1-[2-(4-chloro-3-pentylphenyl)ethynyl]cyclopropyl]piperazine-1-carboxamide
CID 166881911
4,5-dimethoxy-2-[1-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]ethylideneamino]benzonitrile
CID 14068995
1-[4-(5-amino-2-methoxyphenyl)piperazin-1-yl]-2,2,2-trifluoroethanone
CID 82533901
1-[4-(2,6-dimethoxybenzoyl)-1,4-diazepan-1-yl]-2,2,2-trifluoroethanone
CID 108543640
tert-butyl N-[1-[2-(3-bromo-4-chlorophenyl)ethynyl]cyclopropyl]carbamate
CID 139335585
N-(3-chloro-4-methoxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344299
N-(4-chloro-2,5-dimethoxyphenyl)-4-methylpiperazine-1-carboxamide
CID 108988465
2,2,2-trifluoro-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108533450

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The IUPAC name of N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide (CID 162491609) is N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The canonical SMILES for N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is COc1cc(Cl)c(C2(C)CC2)cc1C#CC1(NC(=O)N2CCN(C(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
The InChIKey is OUNBFYPDNQXPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N3O3/c1-21(5-6-21)16-13-15(18(33-2)14-17(16)24)3-4-22(7-8-22)28-20(32)30-11-9-29(10-12-30)19(31)23(25,26)27/h13-14H,5-12H2,1-2H3,(H,28,32).
What are the key properties of N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide?
N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide has a molecular weight of 483.92 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[4-chloro-2-methoxy-5-(1-methylcyclopropyl)phenyl]ethynyl]cyclopropyl]-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxamide is sourced from PubChem (CID 162491609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).