N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine

C26H32F3N5O2 — CID 166131198

IUPACN-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine
SMILESCC(=O)N(CC1CC1)c1ccc(-c2ccc(C=O)cn2)cc1C(F)(F)F.[H]/N=C/C(=C\N)CCCNC
InChIInChI=1S/C19H17F3N2O2.C7H15N3/c1-12(26)24(10-13-2-3-13)18-7-5-15(8-16(18)19(20,21)22)17-6-4-14(11-25)9-23-17;1-10-4-2-3-7(5-8)6-9/h4-9,11,13H,2-3,10H2,1H3;5-6,8,10H,2-4,9H2,1H3/b;7-6-,8-5+
InChIKeyKSVUWZXLXMTJEE-NDGWRNPXSA-N
MW503.57 g/mol
LogP4.82
Rot. Bonds10

About N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine

N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine (PubChem CID 166131198) has the molecular formula C26H32F3N5O2 and a molecular weight of 503.57 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine
PubChem CID166131198
Molecular FormulaC26H32F3N5O2
Molecular Weight503.57 g/mol
Exact Mass503.25
IUPAC NameN-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine
SMILESCC(=O)N(CC1CC1)c1ccc(-c2ccc(C=O)cn2)cc1C(F)(F)F.[H]/N=C/C(=C\N)CCCNC
InChIInChI=1S/C19H17F3N2O2.C7H15N3/c1-12(26)24(10-13-2-3-13)18-7-5-15(8-16(18)19(20,21)22)17-6-4-14(11-25)9-23-17;1-10-4-2-3-7(5-8)6-9/h4-9,11,13H,2-3,10H2,1H3;5-6,8,10H,2-4,9H2,1H3/b;7-6-,8-5+
InChIKeyKSVUWZXLXMTJEE-NDGWRNPXSA-N
XLogP4.82
TPSA112.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine?
The IUPAC name of N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine (CID 166131198) is N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine is CC(=O)N(CC1CC1)c1ccc(-c2ccc(C=O)cn2)cc1C(F)(F)F.[H]/N=C/C(=C\N)CCCNC.
What is the InChIKey of N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine?
The InChIKey is KSVUWZXLXMTJEE-NDGWRNPXSA-N. The full InChI is InChI=1S/C19H17F3N2O2.C7H15N3/c1-12(26)24(10-13-2-3-13)18-7-5-15(8-16(18)19(20,21)22)17-6-4-14(11-25)9-23-17;1-10-4-2-3-7(5-8)6-9/h4-9,11,13H,2-3,10H2,1H3;5-6,8,10H,2-4,9H2,1H3/b;7-6-,8-5+.
What are the key properties of N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine?
N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine has a molecular weight of 503.57 g/mol, XLogP of 4.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[4-(5-formyl-2-pyridinyl)-2-(trifluoromethyl)phenyl]acetamide;(Z)-2-methanimidoyl-N'-methylpent-1-ene-1,5-diamine is sourced from PubChem (CID 166131198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).