N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide

C27H32F3N5O2 — CID 11999217

IUPACN-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide
SMILESCC(C)CCNC(=O)C1(/N=C(\c2ccccn2)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H32F3N5O2/c1-19(2)10-14-32-25(37)26(11-12-26)33-23(22-9-5-6-13-31-22)34-15-17-35(18-16-34)24(36)20-7-3-4-8-21(20)27(28,29)30/h3-9,13,19H,10-12,14-18H2,1-2H3,(H,32,37)/b33-23+
InChIKeyVYBNUGMWDLMYMU-GZZLJNBRSA-N
MW515.58 g/mol
LogP4.00
Rot. Bonds7

About N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide

N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide (PubChem CID 11999217) has the molecular formula C27H32F3N5O2 and a molecular weight of 515.58 g/mol. Its IUPAC name is N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide
PubChem CID11999217
Molecular FormulaC27H32F3N5O2
Molecular Weight515.58 g/mol
Exact Mass515.25
IUPAC NameN-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide
SMILESCC(C)CCNC(=O)C1(/N=C(\c2ccccn2)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C27H32F3N5O2/c1-19(2)10-14-32-25(37)26(11-12-26)33-23(22-9-5-6-13-31-22)34-15-17-35(18-16-34)24(36)20-7-3-4-8-21(20)27(28,29)30/h3-9,13,19H,10-12,14-18H2,1-2H3,(H,32,37)/b33-23+
InChIKeyVYBNUGMWDLMYMU-GZZLJNBRSA-N
XLogP4.00
TPSA77.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide?
The IUPAC name of N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide (CID 11999217) is N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide is CC(C)CCNC(=O)C1(/N=C(\c2ccccn2)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide?
The InChIKey is VYBNUGMWDLMYMU-GZZLJNBRSA-N. The full InChI is InChI=1S/C27H32F3N5O2/c1-19(2)10-14-32-25(37)26(11-12-26)33-23(22-9-5-6-13-31-22)34-15-17-35(18-16-34)24(36)20-7-3-4-8-21(20)27(28,29)30/h3-9,13,19H,10-12,14-18H2,1-2H3,(H,32,37)/b33-23+.
What are the key properties of N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide?
N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide has a molecular weight of 515.58 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1-[[pyridin-2-yl-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]methylidene]amino]cyclopropane-1-carboxamide is sourced from PubChem (CID 11999217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).