N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide

C31H43F6N9O2 — CID 145433353

IUPACN-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide
SMILESNC(N)=NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.O=CNCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3N8O.C10H10F3NO/c22-21(23,24)19-29-16(31-10-1-2-11-31)14-17(30-19)32-12-6-15(7-13-32)4-3-5-18(33)27-8-9-28-20(25)26;11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h14-15H,1-13H2,(H,27,33)(H4,25,26,28);1-4,7H,5-6H2,(H,14,15)
InChIKeyYJDCEWAADDCNKI-UHFFFAOYSA-N
MW687.73 g/mol
LogP3.87
Rot. Bonds13

About N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide

N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide (PubChem CID 145433353) has the molecular formula C31H43F6N9O2 and a molecular weight of 687.73 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide.

Molecular Properties

Compound NameN-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide
PubChem CID145433353
Molecular FormulaC31H43F6N9O2
Molecular Weight687.73 g/mol
Exact Mass687.34
IUPAC NameN-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide
SMILESNC(N)=NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.O=CNCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H33F3N8O.C10H10F3NO/c22-21(23,24)19-29-16(31-10-1-2-11-31)14-17(30-19)32-12-6-15(7-13-32)4-3-5-18(33)27-8-9-28-20(25)26;11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h14-15H,1-13H2,(H,27,33)(H4,25,26,28);1-4,7H,5-6H2,(H,14,15)
InChIKeyYJDCEWAADDCNKI-UHFFFAOYSA-N
XLogP3.87
TPSA154.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.73
LogP ≤ 53.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654587
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-[4-(oxetan-3-yl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654589
1-[2-methyl-6-(methylamino)-4-pyrimidinyl]-N-{[2-(trifluoromethyl)phenyl]methyl}-4-piperidinecarboxamide
CID 44188851
N-(4-(4-(2-(tert-Butyl)-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-4-phenylcyclohexanecarboxamide
CID 73670899
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperidine-3-carboxamide
CID 90654586
N-benzyl-6-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)hexanamide
CID 44409707
N-(4-(4-(2-tert-butyl-6-(trifluoromethyl)pyrimidin-4-yl)piperazin-1-yl)butyl)-3-phenylpropanamide
CID 44409908
(4R,5R)-5-amino-1-(6-pyrrolidin-1-ylpyrimidin-4-yl)-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421001
(4R,5R)-5-amino-1-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)piperidin-2-one
CID 44421004
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]piperidine-2-carboxamide
CID 90654563
(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide (CID 145433353) is N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide.
What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide is NC(N)=NCCNC(=O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.O=CNCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
The InChIKey is YJDCEWAADDCNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N8O.C10H10F3NO/c22-21(23,24)19-29-16(31-10-1-2-11-31)14-17(30-19)32-12-6-15(7-13-32)4-3-5-18(33)27-8-9-28-20(25)26;11-10(12,13)9-3-1-8(2-4-9)5-6-14-7-15/h14-15H,1-13H2,(H,27,33)(H4,25,26,28);1-4,7H,5-6H2,(H,14,15).
What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide?
N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide has a molecular weight of 687.73 g/mol, XLogP of 3.87, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diaminomethylideneamino)ethyl]-4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanamide;N-[2-[4-(trifluoromethyl)phenyl]ethyl]formamide is sourced from PubChem (CID 145433353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).