N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide

C36H41F6N7O3S — CID 173230192

IUPACN'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
SMILESC=NNC(CCc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1)=NN
InChIInChI=1S/C36H41F6N7O3S/c1-3-7-29-34(52-25-20-30(53-22-25)36(40,41)42,15-6-17-49(29)32(50)27-21-45-16-12-28(27)35(37,38)39)33(51)48-18-13-24(14-19-48)26-9-5-4-8-23(26)10-11-31(46-43)47-44-2/h4-5,8-9,12,16,20-22,24,29H,2-3,6-7,10-11,13-15,17-19,43H2,1H3,(H,46,47)/t29-,34+/m1/s1
InChIKeyWJRVZGGBPMJDBF-SJHOIFEDSA-N
MW765.83 g/mol
LogP7.22
Rot. Bonds11

About N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide

N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide (PubChem CID 173230192) has the molecular formula C36H41F6N7O3S and a molecular weight of 765.83 g/mol. Its IUPAC name is N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide.

Molecular Properties

Compound NameN'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
PubChem CID173230192
Molecular FormulaC36H41F6N7O3S
Molecular Weight765.83 g/mol
Exact Mass765.29
IUPAC NameN'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide
SMILESC=NNC(CCc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1)=NN
InChIInChI=1S/C36H41F6N7O3S/c1-3-7-29-34(52-25-20-30(53-22-25)36(40,41)42,15-6-17-49(29)32(50)27-21-45-16-12-28(27)35(37,38)39)33(51)48-18-13-24(14-19-48)26-9-5-4-8-23(26)10-11-31(46-43)47-44-2/h4-5,8-9,12,16,20-22,24,29H,2-3,6-7,10-11,13-15,17-19,43H2,1H3,(H,46,47)/t29-,34+/m1/s1
InChIKeyWJRVZGGBPMJDBF-SJHOIFEDSA-N
XLogP7.22
TPSA125.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.83
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?
The IUPAC name of N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide (CID 173230192) is N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide.
What is the SMILES notation for N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?
The canonical SMILES for N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide is C=NNC(CCc1ccccc1C1CCN(C(=O)[C@]2(Oc3csc(C(F)(F)F)c3)CCCN(C(=O)c3cnccc3C(F)(F)F)[C@@H]2CCC)CC1)=NN.
What is the InChIKey of N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?
The InChIKey is WJRVZGGBPMJDBF-SJHOIFEDSA-N. The full InChI is InChI=1S/C36H41F6N7O3S/c1-3-7-29-34(52-25-20-30(53-22-25)36(40,41)42,15-6-17-49(29)32(50)27-21-45-16-12-28(27)35(37,38)39)33(51)48-18-13-24(14-19-48)26-9-5-4-8-23(26)10-11-31(46-43)47-44-2/h4-5,8-9,12,16,20-22,24,29H,2-3,6-7,10-11,13-15,17-19,43H2,1H3,(H,46,47)/t29-,34+/m1/s1.
What are the key properties of N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide?
N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide has a molecular weight of 765.83 g/mol, XLogP of 7.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-N-(methylideneamino)-3-[2-[1-[(2R,3S)-2-propyl-1-[4-(trifluoromethyl)pyridine-3-carbonyl]-3-[5-(trifluoromethyl)thiophen-3-yl]oxypiperidine-3-carbonyl]piperidin-4-yl]phenyl]propanimidamide is sourced from PubChem (CID 173230192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).