tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane

C44H56F2N10O2 — CID 160816795

IUPACtert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane
SMILESC.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3ccccc32)nc1.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)nc1
InChIInChI=1S/C24H30FN5O2.C19H22FN5.CH4/c1-16-9-10-17(26-13-16)14-30-21-8-6-5-7-19(21)27-22(30)29-12-11-18(25)20(15-29)28-23(31)32-24(2,3)4;1-13-6-7-14(22-10-13)11-25-18-5-3-2-4-17(18)23-19(25)24-9-8-15(20)16(21)12-24;/h5-10,13,18,20H,11-12,14-15H2,1-4H3,(H,28,31);2-7,10,15-16H,8-9,11-12,21H2,1H3;1H4/t18-,20-;15-,16-;/m11./s1
InChIKeySEZVWPUYACGTAM-MPRWJNHWSA-N
MW795.00 g/mol
LogP7.53
Rot. Bonds7

About tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane

tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane (PubChem CID 160816795) has the molecular formula C44H56F2N10O2 and a molecular weight of 795.00 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane
PubChem CID160816795
Molecular FormulaC44H56F2N10O2
Molecular Weight795.00 g/mol
Exact Mass794.46
IUPAC Nametert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane
SMILESC.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3ccccc32)nc1.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)nc1
InChIInChI=1S/C24H30FN5O2.C19H22FN5.CH4/c1-16-9-10-17(26-13-16)14-30-21-8-6-5-7-19(21)27-22(30)29-12-11-18(25)20(15-29)28-23(31)32-24(2,3)4;1-13-6-7-14(22-10-13)11-25-18-5-3-2-4-17(18)23-19(25)24-9-8-15(20)16(21)12-24;/h5-10,13,18,20H,11-12,14-15H2,1-4H3,(H,28,31);2-7,10,15-16H,8-9,11-12,21H2,1H3;1H4/t18-,20-;15-,16-;/m11./s1
InChIKeySEZVWPUYACGTAM-MPRWJNHWSA-N
XLogP7.53
TPSA132.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500795.00
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane?
The IUPAC name of tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane (CID 160816795) is tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane is C.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](N)C3)nc3ccccc32)nc1.Cc1ccc(Cn2c(N3CC[C@@H](F)[C@H](NC(=O)OC(C)(C)C)C3)nc3ccccc32)nc1.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane?
The InChIKey is SEZVWPUYACGTAM-MPRWJNHWSA-N. The full InChI is InChI=1S/C24H30FN5O2.C19H22FN5.CH4/c1-16-9-10-17(26-13-16)14-30-21-8-6-5-7-19(21)27-22(30)29-12-11-18(25)20(15-29)28-23(31)32-24(2,3)4;1-13-6-7-14(22-10-13)11-25-18-5-3-2-4-17(18)23-19(25)24-9-8-15(20)16(21)12-24;/h5-10,13,18,20H,11-12,14-15H2,1-4H3,(H,28,31);2-7,10,15-16H,8-9,11-12,21H2,1H3;1H4/t18-,20-;15-,16-;/m11./s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane?
tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane has a molecular weight of 795.00 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane is sourced from PubChem (CID 160816795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).