N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C27H26F3N5O3 — CID 58269541

IUPACN-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)nc2)c1
InChIInChI=1S/C27H26F3N5O3/c1-38-20-4-2-3-17(13-20)19-6-8-23(33-15-19)25(37)35-11-9-16(10-12-35)21-7-5-18(24(36)34-26(31)32)14-22(21)27(28,29)30/h2-8,13-16H,9-12H2,1H3,(H4,31,32,34,36)
InChIKeyIUFFDPNHJNYMFC-UHFFFAOYSA-N
MW525.53 g/mol
LogP4.21
Rot. Bonds5

About N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 58269541) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID58269541
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC NameN-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCOc1cccc(-c2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)nc2)c1
InChIInChI=1S/C27H26F3N5O3/c1-38-20-4-2-3-17(13-20)19-6-8-23(33-15-19)25(37)35-11-9-16(10-12-35)21-7-5-18(24(36)34-26(31)32)14-22(21)27(28,29)30/h2-8,13-16H,9-12H2,1H3,(H4,31,32,34,36)
InChIKeyIUFFDPNHJNYMFC-UHFFFAOYSA-N
XLogP4.21
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
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-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 58269541) is N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is COc1cccc(-c2ccc(C(=O)N3CCC(c4ccc(C(=O)N=C(N)N)cc4C(F)(F)F)CC3)nc2)c1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is IUFFDPNHJNYMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c1-38-20-4-2-3-17(13-20)19-6-8-23(33-15-19)25(37)35-11-9-16(10-12-35)21-7-5-18(24(36)34-26(31)32)14-22(21)27(28,29)30/h2-8,13-16H,9-12H2,1H3,(H4,31,32,34,36).
What are the key properties of N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 525.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[5-(3-methoxyphenyl)pyridine-2-carbonyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58269541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).