N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

C27H28F3N5O5S — CID 91412240

IUPACN-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1Oc1cc(C(O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C27H28F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16,25,37H,9-10,12-13H2,1H3,(H4,31,32,34,36)
InChIKeyYFFJXWXKGJUNNH-UHFFFAOYSA-N
MW591.61 g/mol
LogP3.58
Rot. Bonds7

About N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide

N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (PubChem CID 91412240) has the molecular formula C27H28F3N5O5S and a molecular weight of 591.61 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
PubChem CID91412240
Molecular FormulaC27H28F3N5O5S
Molecular Weight591.61 g/mol
Exact Mass591.18
IUPAC NameN-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide
SMILESCS(=O)(=O)c1ccccc1Oc1cc(C(O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1
InChIInChI=1S/C27H28F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16,25,37H,9-10,12-13H2,1H3,(H4,31,32,34,36)
InChIKeyYFFJXWXKGJUNNH-UHFFFAOYSA-N
XLogP3.58
TPSA161.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.61
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide (CID 91412240) is N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is CS(=O)(=O)c1ccccc1Oc1cc(C(O)N2CCC(c3ccc(C(=O)N=C(N)N)cc3C(F)(F)F)CC2)ccn1.
What is the InChIKey of N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is YFFJXWXKGJUNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O5S/c1-41(38,39)22-5-3-2-4-21(22)40-23-15-18(8-11-33-23)25(37)35-12-9-16(10-13-35)19-7-6-17(24(36)34-26(31)32)14-20(19)27(28,29)30/h2-8,11,14-16,25,37H,9-10,12-13H2,1H3,(H4,31,32,34,36).
What are the key properties of N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide?
N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 591.61 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-[1-[hydroxy-[2-(2-methylsulfonylphenoxy)-4-pyridinyl]methyl]piperidin-4-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 91412240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).