(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine

C30H31F3N4O — CID 118730283

IUPAC(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine
SMILESCc1ccc(OCc2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1
InChIInChI=1S/C30H31F3N4O/c1-21-10-11-29(38-20-22-6-5-9-24(17-22)30(31,32)33)26(16-21)27-18-28(23-7-3-2-4-8-23)37(36-27)15-14-35-25-12-13-34-19-25/h2-11,16-18,25,34-35H,12-15,19-20H2,1H3/t25-/m1/s1
InChIKeyZNPQXKOONXEYBU-RUZDIDTESA-N
MW520.60 g/mol
LogP6.07
Rot. Bonds9

About (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine

(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine (PubChem CID 118730283) has the molecular formula C30H31F3N4O and a molecular weight of 520.60 g/mol. Its IUPAC name is (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine
PubChem CID118730283
Molecular FormulaC30H31F3N4O
Molecular Weight520.60 g/mol
Exact Mass520.24
IUPAC Name(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine
SMILESCc1ccc(OCc2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1
InChIInChI=1S/C30H31F3N4O/c1-21-10-11-29(38-20-22-6-5-9-24(17-22)30(31,32)33)26(16-21)27-18-28(23-7-3-2-4-8-23)37(36-27)15-14-35-25-12-13-34-19-25/h2-11,16-18,25,34-35H,12-15,19-20H2,1H3/t25-/m1/s1
InChIKeyZNPQXKOONXEYBU-RUZDIDTESA-N
XLogP6.07
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3S)-N-[[2-methoxy-5-(1,3,5-trimethylpyrazol-4-yl)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 10621261
US10183913, Example 330
CID 66665535
US11576897, Example 303
CID 66665587
US11576897, Example 300
CID 135230558
2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}ethanamine
CID 16192336
N-[(3-fluorophenyl)methyl]-2-(phenoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 118706781
N-[(4-fluorophenyl)methyl]-2-(phenoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 118706782
N-[(4-methoxyphenyl)methyl]-2-(phenoxymethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-4-amine
CID 118706784
2-[1-(4-methoxybenzyl)-3-phenyl-1H-pyrazol-5-yl]phenol
CID 1038912
US10183913, Example 218
CID 56601545
US10183913, Example 219
CID 56601546
US11576897, Example 305
CID 135230782

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine?
The IUPAC name of (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine (CID 118730283) is (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine.
What is the SMILES notation for (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine?
The canonical SMILES for (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine is Cc1ccc(OCc2cccc(C(F)(F)F)c2)c(-c2cc(-c3ccccc3)n(CCN[C@@H]3CCNC3)n2)c1.
What is the InChIKey of (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine?
The InChIKey is ZNPQXKOONXEYBU-RUZDIDTESA-N. The full InChI is InChI=1S/C30H31F3N4O/c1-21-10-11-29(38-20-22-6-5-9-24(17-22)30(31,32)33)26(16-21)27-18-28(23-7-3-2-4-8-23)37(36-27)15-14-35-25-12-13-34-19-25/h2-11,16-18,25,34-35H,12-15,19-20H2,1H3/t25-/m1/s1.
What are the key properties of (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine?
(3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine has a molecular weight of 520.60 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-[3-[5-methyl-2-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-5-phenylpyrazol-1-yl]ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 118730283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).