tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate

C29H29BrF5N5O3 — CID 164543516

About tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate (PubChem CID 164543516) has the molecular formula C29H29BrF5N5O3 and a molecular weight of 670.48 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
• PubChem CID: 164543516
• Molecular Formula: C29H29BrF5N5O3
• Molecular Weight: 670.48 g/mol
• Exact Mass: 669.14
• IUPAC Name: tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CN(Cc2cc(NC(=O)c3cc(Br)ccn3)cc(-c3ccc(C(F)(F)F)nc3)c2)CCC1(F)F
• InChI: InChI=1S/C29H29BrF5N5O3/c1-27(2,3)43-26(42)39-24-16-40(9-7-28(24,31)32)15-17-10-19(18-4-5-23(37-14-18)29(33,34)35)12-21(11-17)38-25(41)22-13-20(30)6-8-36-22/h4-6,8,10-14,24H,7,9,15-16H2,1-3H3,(H,38,41)(H,39,42)/t24-/m1/s1
• InChIKey: QQSVULCWNRGINM-XMMPIXPASA-N
• XLogP: 6.91
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.48
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate (CID 164543516) is tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(Cc2cc(NC(=O)c3cc(Br)ccn3)cc(-c3ccc(C(F)(F)F)nc3)c2)CCC1(F)F.

What is the InChIKey of tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?

The InChIKey is QQSVULCWNRGINM-XMMPIXPASA-N. The full InChI is InChI=1S/C29H29BrF5N5O3/c1-27(2,3)43-26(42)39-24-16-40(9-7-28(24,31)32)15-17-10-19(18-4-5-23(37-14-18)29(33,34)35)12-21(11-17)38-25(41)22-13-20(30)6-8-36-22/h4-6,8,10-14,24H,7,9,15-16H2,1-3H3,(H,38,41)(H,39,42)/t24-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate has a molecular weight of 670.48 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[3-[(4-bromopyridine-2-carbonyl)amino]-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]-4,4-difluoropiperidin-3-yl]carbamate is sourced from PubChem (CID 164543516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).