acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

C33H34F3N3O4 — CID 131739011

IUPACacetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)O.O=C(COc1cccc(-c2ccccc2)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C31H30F3N3O2.C2H4O2/c32-31(33,34)26-9-11-28(12-10-26)37-18-13-23(21-37)20-36-16-14-27(15-17-36)35-30(38)22-39-29-8-4-7-25(19-29)24-5-2-1-3-6-24;1-2(3)4/h1-13,18-19,21,27H,14-17,20,22H2,(H,35,38);1H3,(H,3,4)
InChIKeyPPGZRWFAMCQPSO-UHFFFAOYSA-N
MW593.65 g/mol
LogP6.41
Rot. Bonds8

About acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide

acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (PubChem CID 131739011) has the molecular formula C33H34F3N3O4 and a molecular weight of 593.65 g/mol. Its IUPAC name is acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.

Molecular Properties

Compound Nameacetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
PubChem CID131739011
Molecular FormulaC33H34F3N3O4
Molecular Weight593.65 g/mol
Exact Mass593.25
IUPAC Nameacetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide
SMILESCC(=O)O.O=C(COc1cccc(-c2ccccc2)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIInChI=1S/C31H30F3N3O2.C2H4O2/c32-31(33,34)26-9-11-28(12-10-26)37-18-13-23(21-37)20-36-16-14-27(15-17-36)35-30(38)22-39-29-8-4-7-25(19-29)24-5-2-1-3-6-24;1-2(3)4/h1-13,18-19,21,27H,14-17,20,22H2,(H,35,38);1H3,(H,3,4)
InChIKeyPPGZRWFAMCQPSO-UHFFFAOYSA-N
XLogP6.41
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.65
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 76071870
2-(Naphthalen-2-yloxy)-N-(4-pyridin-4-ylmethyl-phenyl)-acetamide
CID 1075628
2-(3-chlorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)piperidin-4-yl)acetamide
CID 11712898
2-(3,4-difluorophenoxy)-N-(1-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)pyrrolidin-3-yl)acetamide
CID 44562500
N-[4-(piperazin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 76070929
2-phenoxy-N-[4-(1H-pyrrol-1-yl)benzyl]acetamide
CID 1506893
2-(3-chlorophenoxy)-N-(1-(1-(1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)ethyl)piperidin-4-yl)acetamide
CID 44562442
2-(3,4-difluorophenoxy)-N-((1s,4s)-4-(1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-ylamino)cyclohexyl)acetamide
CID 44562522
2-(3,4-difluorophenoxy)-N-((4-((1-(4-(trifluoromethyl)phenyl)-1H-pyrrol-3-yl)methyl)morpholin-2-yl)methyl)acetamide
CID 44562544
N-[4-[(4-ethylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-(4-pyridin-3-ylphenoxy)acetamide
CID 127052915
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[(4-pyrrol-1-ylphenyl)methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 118124039
2-(2-fluorophenoxy)-N-[4-(1H-pyrrol-1-yl)benzyl]acetamide
CID 4919635

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The IUPAC name of acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide (CID 131739011) is acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide.
What is the SMILES notation for acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The canonical SMILES for acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is CC(=O)O.O=C(COc1cccc(-c2ccccc2)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1.
What is the InChIKey of acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
The InChIKey is PPGZRWFAMCQPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N3O2.C2H4O2/c32-31(33,34)26-9-11-28(12-10-26)37-18-13-23(21-37)20-36-16-14-27(15-17-36)35-30(38)22-39-29-8-4-7-25(19-29)24-5-2-1-3-6-24;1-2(3)4/h1-13,18-19,21,27H,14-17,20,22H2,(H,35,38);1H3,(H,3,4).
What are the key properties of acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide?
acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide has a molecular weight of 593.65 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(3-phenylphenoxy)-N-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]acetamide is sourced from PubChem (CID 131739011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).