N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide

C29H33F4N5O2 — CID 156502173

IUPACN-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESCOc1ncccc1-c1ccc(C2(C(=O)NC(C)CN(C)C)CCN(c3ccc(C(F)(F)F)cc3F)CC2)cn1
InChIInChI=1S/C29H33F4N5O2/c1-19(18-37(2)3)36-27(39)28(21-7-9-24(35-17-21)22-6-5-13-34-26(22)40-4)11-14-38(15-12-28)25-10-8-20(16-23(25)30)29(31,32)33/h5-10,13,16-17,19H,11-12,14-15,18H2,1-4H3,(H,36,39)
InChIKeyYWEDTDJHMRBZDI-UHFFFAOYSA-N
MW559.61 g/mol
LogP4.91
Rot. Bonds8

About N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide

N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (PubChem CID 156502173) has the molecular formula C29H33F4N5O2 and a molecular weight of 559.61 g/mol. Its IUPAC name is N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
PubChem CID156502173
Molecular FormulaC29H33F4N5O2
Molecular Weight559.61 g/mol
Exact Mass559.26
IUPAC NameN-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide
SMILESCOc1ncccc1-c1ccc(C2(C(=O)NC(C)CN(C)C)CCN(c3ccc(C(F)(F)F)cc3F)CC2)cn1
InChIInChI=1S/C29H33F4N5O2/c1-19(18-37(2)3)36-27(39)28(21-7-9-24(35-17-21)22-6-5-13-34-26(22)40-4)11-14-38(15-12-28)25-10-8-20(16-23(25)30)29(31,32)33/h5-10,13,16-17,19H,11-12,14-15,18H2,1-4H3,(H,36,39)
InChIKeyYWEDTDJHMRBZDI-UHFFFAOYSA-N
XLogP4.91
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.61
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?
The IUPAC name of N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide (CID 156502173) is N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?
The canonical SMILES for N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is COc1ncccc1-c1ccc(C2(C(=O)NC(C)CN(C)C)CCN(c3ccc(C(F)(F)F)cc3F)CC2)cn1.
What is the InChIKey of N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?
The InChIKey is YWEDTDJHMRBZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O2/c1-19(18-37(2)3)36-27(39)28(21-7-9-24(35-17-21)22-6-5-13-34-26(22)40-4)11-14-38(15-12-28)25-10-8-20(16-23(25)30)29(31,32)33/h5-10,13,16-17,19H,11-12,14-15,18H2,1-4H3,(H,36,39).
What are the key properties of N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide?
N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide has a molecular weight of 559.61 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylamino)propan-2-yl]-1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-[6-(2-methoxy-3-pyridinyl)-3-pyridinyl]piperidine-4-carboxamide is sourced from PubChem (CID 156502173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).