N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

C24H29ClF3N3O2 — CID 45259639

IUPACN-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2.ClH/c25-24(26,27)20-7-5-6-17(12-20)23(32)28-21-13-18(15-29-8-1-2-9-29)22(31)19(14-21)16-30-10-3-4-11-30;/h5-7,12-14,31H,1-4,8-11,15-16H2,(H,28,32);1H
InChIKeySMEUGCNSCKKBOI-UHFFFAOYSA-N
MW483.96 g/mol
LogP5.28
Rot. Bonds6

About N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride

N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (PubChem CID 45259639) has the molecular formula C24H29ClF3N3O2 and a molecular weight of 483.96 g/mol. Its IUPAC name is N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
PubChem CID45259639
Molecular FormulaC24H29ClF3N3O2
Molecular Weight483.96 g/mol
Exact Mass483.19
IUPAC NameN-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride
SMILESCl.O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H28F3N3O2.ClH/c25-24(26,27)20-7-5-6-17(12-20)23(32)28-21-13-18(15-29-8-1-2-9-29)22(31)19(14-21)16-30-10-3-4-11-30;/h5-7,12-14,31H,1-4,8-11,15-16H2,(H,28,32);1H
InChIKeySMEUGCNSCKKBOI-UHFFFAOYSA-N
XLogP5.28
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.96
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

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N-(2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-6-yl)-3-(trifluoromethyl)benzamide
CID 7384427
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CID 134110162
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CID 46053857
3-[[3-(pyrrolidin-1-ylmethyl)benzoyl]amino]benzoic acid
CID 146134371
N-(4-ethynylphenyl)-3-(trifluoromethyl)benzamide
CID 3751377
N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 2684380
3-(cyclopentanecarbonylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 3978789
4-(azepane-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 109049168
N-[3-(trifluoromethyl)phenyl]-3-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 2359720
N-[6-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42857590

Frequently Asked Questions

What is the IUPAC name of N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The IUPAC name of N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride (CID 45259639) is N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride.
What is the SMILES notation for N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The canonical SMILES for N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is Cl.O=C(Nc1cc(CN2CCCC2)c(O)c(CN2CCCC2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
The InChIKey is SMEUGCNSCKKBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2.ClH/c25-24(26,27)20-7-5-6-17(12-20)23(32)28-21-13-18(15-29-8-1-2-9-29)22(31)19(14-21)16-30-10-3-4-11-30;/h5-7,12-14,31H,1-4,8-11,15-16H2,(H,28,32);1H.
What are the key properties of N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride?
N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride has a molecular weight of 483.96 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-hydroxy-3,5-bis(pyrrolidin-1-ylmethyl)phenyl]-3-(trifluoromethyl)benzamide;hydrochloride is sourced from PubChem (CID 45259639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).