N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide

C22H22F3N5O2 — CID 130366067

IUPACN-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC#N)C(=O)CC(Nc1nc2c(CO)cccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O2/c1-2-30(10-9-26)19(32)12-18(14-5-3-7-16(11-14)22(23,24)25)28-21-27-17-8-4-6-15(13-31)20(17)29-21/h3-8,11,18,31H,2,10,12-13H2,1H3,(H2,27,28,29)
InChIKeyOZNPZISGMUAQSV-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.99
Rot. Bonds8

About N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide

N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 130366067) has the molecular formula C22H22F3N5O2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID130366067
Molecular FormulaC22H22F3N5O2
Molecular Weight445.45 g/mol
Exact Mass445.17
IUPAC NameN-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide
SMILESCCN(CC#N)C(=O)CC(Nc1nc2c(CO)cccc2[nH]1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N5O2/c1-2-30(10-9-26)19(32)12-18(14-5-3-7-16(11-14)22(23,24)25)28-21-27-17-8-4-6-15(13-31)20(17)29-21/h3-8,11,18,31H,2,10,12-13H2,1H3,(H2,27,28,29)
InChIKeyOZNPZISGMUAQSV-UHFFFAOYSA-N
XLogP3.99
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-(1H-benzimidazol-2-ylamino)-N-(2-methoxyethyl)-N-methyl-3-[3-(trifluoromethyl)phenyl]propanamide
CID 130366239
3-(1H-benzimidazol-2-ylamino)-1-(4-hydroxypiperidin-1-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-one
CID 130366146
2-(1H-benzimidazol-2-ylamino)-N-(2-hydroxyethyl)-N-methyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 130366151
2-(1H-benzimidazol-2-ylamino)-2-[3-(trifluoromethyl)phenyl]acetic acid
CID 130366252
N-[2-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethylamino]-1H-benzimidazol-4-yl]acetamide
CID 71656922
1-methyl-3-[[2-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]-1H-benzimidazol-4-yl]methyl]urea
CID 174058314
3-(1H-benzimidazol-2-ylamino)-N-methyl-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 137499349
N-ethyl-2-(methylamino)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide;hydrochloride
CID 119794790
2-[[(1S)-2-methoxy-1-[3-(trifluoromethyl)phenyl]ethyl]-methylamino]acetonitrile
CID 95629809
N,N-diethyl-2-[3-(trifluoromethyl)anilino]acetamide
CID 28571798
methyl N-(4-ethyl-1H-benzimidazol-2-yl)carbamate
CID 69017528
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide (CID 130366067) is N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide is CCN(CC#N)C(=O)CC(Nc1nc2c(CO)cccc2[nH]1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OZNPZISGMUAQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O2/c1-2-30(10-9-26)19(32)12-18(14-5-3-7-16(11-14)22(23,24)25)28-21-27-17-8-4-6-15(13-31)20(17)29-21/h3-8,11,18,31H,2,10,12-13H2,1H3,(H2,27,28,29).
What are the key properties of N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide?
N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 445.45 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-N-ethyl-3-[[4-(hydroxymethyl)-1H-benzimidazol-2-yl]amino]-3-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 130366067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).