N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide

C31H33F2N5O2 — CID 135331366

IUPACN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(C(F)F)c4)c3)c2)cn1
InChIInChI=1S/C31H33F2N5O2/c1-20-8-9-24(14-29(20)40-28-7-3-5-23(13-28)30(32)33)31(39)36-26-11-22(17-37-10-4-6-25(34)18-37)12-27(15-26)38-16-21(2)35-19-38/h3,5,7-9,11-16,19,25,30H,4,6,10,17-18,34H2,1-2H3,(H,36,39)/t25-/m0/s1
InChIKeyMQPZDYMRKQMHLX-VWLOTQADSA-N
MW545.63 g/mol
LogP6.39
Rot. Bonds8

About N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide

N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide (PubChem CID 135331366) has the molecular formula C31H33F2N5O2 and a molecular weight of 545.63 g/mol. Its IUPAC name is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
PubChem CID135331366
Molecular FormulaC31H33F2N5O2
Molecular Weight545.63 g/mol
Exact Mass545.26
IUPAC NameN-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide
SMILESCc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(C(F)F)c4)c3)c2)cn1
InChIInChI=1S/C31H33F2N5O2/c1-20-8-9-24(14-29(20)40-28-7-3-5-23(13-28)30(32)33)31(39)36-26-11-22(17-37-10-4-6-25(34)18-37)12-27(15-26)38-16-21(2)35-19-38/h3,5,7-9,11-16,19,25,30H,4,6,10,17-18,34H2,1-2H3,(H,36,39)/t25-/m0/s1
InChIKeyMQPZDYMRKQMHLX-VWLOTQADSA-N
XLogP6.39
TPSA85.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.63
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The IUPAC name of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide (CID 135331366) is N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide.
What is the SMILES notation for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The canonical SMILES for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide is Cc1cn(-c2cc(CN3CCC[C@H](N)C3)cc(NC(=O)c3ccc(C)c(Oc4cccc(C(F)F)c4)c3)c2)cn1.
What is the InChIKey of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
The InChIKey is MQPZDYMRKQMHLX-VWLOTQADSA-N. The full InChI is InChI=1S/C31H33F2N5O2/c1-20-8-9-24(14-29(20)40-28-7-3-5-23(13-28)30(32)33)31(39)36-26-11-22(17-37-10-4-6-25(34)18-37)12-27(15-26)38-16-21(2)35-19-38/h3,5,7-9,11-16,19,25,30H,4,6,10,17-18,34H2,1-2H3,(H,36,39)/t25-/m0/s1.
What are the key properties of N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide?
N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide has a molecular weight of 545.63 g/mol, XLogP of 6.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(3S)-3-aminopiperidin-1-yl]methyl]-5-(4-methylimidazol-1-yl)phenyl]-3-[3-(difluoromethyl)phenoxy]-4-methylbenzamide is sourced from PubChem (CID 135331366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).