(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine

C25H28F4N2 — CID 93116791

IUPAC(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)[C@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C25H28F4N2/c1-18(2)19(3)31(16-21-6-4-7-22(14-21)25(27,28)29)17-24-8-5-13-30(24)15-20-9-11-23(26)12-10-20/h4-14,18-19H,15-17H2,1-3H3/t19-/m0/s1
InChIKeySIEDQHRHFKMDRW-IBGZPJMESA-N
MW432.51 g/mol
LogP6.74
Rot. Bonds8

About (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine

(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 93116791) has the molecular formula C25H28F4N2 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID93116791
Molecular FormulaC25H28F4N2
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(C)[C@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C25H28F4N2/c1-18(2)19(3)31(16-21-6-4-7-22(14-21)25(27,28)29)17-24-8-5-13-30(24)15-20-9-11-23(26)12-10-20/h4-14,18-19H,15-17H2,1-3H3/t19-/m0/s1
InChIKeySIEDQHRHFKMDRW-IBGZPJMESA-N
XLogP6.74
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methylbutan-2-amine
CID 93116782
(2R)-3-methyl-N-prop-2-enyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 7207186
(2R)-3-methyl-N-[(4-methylphenyl)methyl]-N-[[1-[(4-methylphenyl)methyl]pyrrol-2-yl]methyl]butan-2-amine
CID 93116310
N-[(3-fluorophenyl)methyl]-2-methoxy-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]ethanamine
CID 7289252
1-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-1-(3-methylbutan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 4263807
N-benzyl-2-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 3455354
N-[(3-fluorophenyl)methyl]-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]prop-2-en-1-amine
CID 7271677
N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
CID 4599873
(2S)-2-chloro-N-(3-methoxypropyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propanamide
CID 7283456
N-[[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 46128360
1-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]ethanol
CID 79107382
N-(2-methoxyethyl)-3-methyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]butanamide
CID 3518515

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 93116791) is (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(C)[C@H](C)N(Cc1cccc(C(F)(F)F)c1)Cc1cccn1Cc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is SIEDQHRHFKMDRW-IBGZPJMESA-N. The full InChI is InChI=1S/C25H28F4N2/c1-18(2)19(3)31(16-21-6-4-7-22(14-21)25(27,28)29)17-24-8-5-13-30(24)15-20-9-11-23(26)12-10-20/h4-14,18-19H,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine?
(2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 432.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]methyl]-3-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 93116791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).